cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/1dn-ggm-9q4
title: Ovula ovum (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vsb-527-y5z
title: Corculum cardissa (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/t1r-kt5-ntp
title: Leucozonia rudis (Reeve, 1847)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wz5-6eb-f23
title: Conus planorbis Born, 1778

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/h28-a1c-h63
title: Conus regius Gmelin, 1791

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/nxq-yhj-ek5
title: Zebina paivensis (R. B. Watson, 1873)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/dz6-57s-wn3
title: Fragum fragum (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/w82-q30-gq3
title: Spondylus varius G. B. Sowerby I, 1827

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/2df-rn5-gns
title: Amoria ellioti (G. B. Sowerby II, 1864)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ghp-lcq-k5r
title: Rhyssoplax calliozona (Pilsbry, 1894)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.5qpaug
title: Occurrence Download

description: A dataset containing 23 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Callinectes sapidus",
 "Country is Netherlands",
 "HasCoordinate is true"
 ]
}

 The dataset includes 23 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010680-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/1hp-l33-md3
title: Engoniophos unicinctus (Say, 1826)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.nqffmk
title: Occurrence Download

description: A dataset containing 100 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Callinectes sapidus",
 "Country is Portugal",
 "HasCoordinate is true"
 ]
}

 The dataset includes 100 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010681-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/s2z-nd5-sb0
title: Pseudodaphnella granicostata (Reeve, 1846)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/y8h-xzd-kr9
title: Oliva rubrolabiata H. Fischer, 1903

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/22w-86k-6kn
title: Conus sanguinolentus Quoy & Gaimard, 1834

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/xq2-3vd-c32
title: Cyphoma gibbosum (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qfg-ekh-tel
title: Conus roseorapum G. Raybaudi & da Motta, 1990

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/lb0-h1y-t2b
title: Ilyanassa trivittata (Say, 1822)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/nx9-ykl-21s
title: Leporimetis ephippium (Spengler, 1798)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rfy-jdm-9g4
title: Pseudoscilla babylonia (C. B. Adams, 1845)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/x5s-029-vqc
title: †Ringicula leptocheila Brugnone, 1873

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/5la-0ne-8g9
title: Tonna luteostoma (Küster, 1857)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.6084/m9.figshare.29923841
title: A novel multi-visit truck-drone collaborative optimization model for the green vehicle routing problem with dynamic flight endurance

description: This is the experimental data for the manuscript titled "A novel multi-visit truck-drone collaborative optimization model for the green vehicle routing problem with dynamic flight endurance".
DOI: 10.6084/m9.figshare.29923841.v1
title: A novel multi-visit truck-drone collaborative optimization model for the green vehicle routing problem with dynamic flight endurance

description: This is the experimental data for the manuscript titled "A novel multi-visit truck-drone collaborative optimization model for the green vehicle routing problem with dynamic flight endurance".
DOI: 10.3535/tjf-9lj-awb
title: Ergaea walshi (Reeve, 1859)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/txm-4ke-qjc
title: Conus achatinus Gmelin, 1791

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/670-z1a-enc
title: Vitreolina antiflexa (Monterosato, 1884)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qh1-xja-aks
title: Propeamussium sibogai (Dautzenberg & Bavay, 1904)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rj3-3nj-zwv
title: Notocochlis gualteriana (Récluz, 1844)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gbg-rw4-lpn
title: Mitra mitra (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qfm-whj-h6c
title: Cerithium litteratum (Born, 1778)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ddv-lh0-pa3
title: Lembulus pella (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gff-rqs-9k7
title: Heliacus cylindricus (Gmelin, 1791)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.gdnpek
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Callinectes sapidus",
 "Country is Montenegro",
 "HasCoordinate is true"
 ]
}

 The dataset includes 32 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010679-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/19m-g56-lf8
title: Raeta plicatella (Lamarck, 1818)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/r7m-dnv-9r1
title: Arcinella arcinella (Linnaeus, 1767)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/aty-yez-ncx
title: Acmaea mitra Rathke, 1833

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6b0-gpq-5yq
title: Sinum laevigatum (Lamarck, 1822)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/btg-69n-202
title: Nassarius concinnus (Powys, 1835)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gag-enb-2gs
title: Anomalodiscus squamosus (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/y7m-svk-w92
title: Nuculana concentrica (Say, 1824)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/5qh-sdx-m9v
title: Filopaludina martensi martensi (Frauenfeld, 1865)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ane-2jd-sc9
title: Dikoleps cutleriana (W. Clark, 1849)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/7tp-lrd-gwt
title: Cerithium lutosum Menke, 1828

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/h88-scr-99p
title: Pseudostomatella Thiele, 1924

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/t9d-0ym-enc
title: Plectostoma charasense (Tomlin, 1948)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/mqf-ryp-dwz
title: Mopalia hindsii (Reeve, 1847)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/zcq-tdl-1sh
title: Conus coronatus Gmelin, 1791

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/262-ry6-30s
title: Acanthochitona fascicularis (Linnaeus, 1767)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6v2-5rb-wbm
title: Merica undulata (G. B. Sowerby II, 1849)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/86h-0rd-zdl
title: Rissoidae Gray, 1847

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/cnq-f0n-sem
title: Smithiella costulata (Risso, 1826)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/mjl-ls2-0vt
title: Echinolittorina millegrana (R. A. Philippi, 1848)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6f9-reh-7m5
title: Caecum clarkii P. P. Carpenter, 1859

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qj8-heq-kr7
title: Acanthocardia paucicostata (G. B. Sowerby II, 1834)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vfb-eek-k4s
title: Allopeas gracile (T. Hutton, 1834)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wzt-l40-3ea
title: Nassarius fenistratus (Marrat, 1877)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/1v5-33b-l7b
title: Rhinoclavis fasciata (Bruguière, 1792)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wtm-ymq-26l
title: Laevicardium Swainson, 1840

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6pe-1sq-r87
title: Babylonia spirata (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/c6t-0s1-qh5
title: Hyalocylis striata (Rang, 1828)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/n5m-g13-6wm
title: Amalda mucronata (G. B. Sowerby I, 1830)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/fjd-6y9-dys
title: Amalda mucronata (G. B. Sowerby I, 1830)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/lkl-6a1-mh0
title: Tritia incrassata (Strøm, 1768)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/k0b-8db-9nk
title: Mitra nigra (Gmelin, 1791)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/7l0-f9p-mlb
title: Haliotis rubra rubra Leach, 1814

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/dzg-ezj-2gf
title: Haliotis rubra rubra Leach, 1814

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6t3-8zk-ffd
title: Ericusa sowerbyi (Kiener, 1839)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/m9k-h9m-sw1
title: Chauvetia candidissima (R. A. Philippi, 1836)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/htt-9q0-aw4
title: Chaetopleura angulata (Spengler, 1797)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/n52-krg-72f
title: Conus princeps Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/7v3-0h3-c4e
title: Conus mus Hwass, 1792

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/9kx-s6q-6c3
title: Cancellaphera amasia Iredale, 1930

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/r5x-eqa-pw7
title: Mitra papalis (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/my9-z5a-vw4
title: Mangelia unifasciata (Deshayes, 1835)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/xtl-zad-5g0
title: Basterotia elliptica (Récluz, 1850)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/4ks-ww9-gv2
title: Cerithium litteratum (Born, 1778)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gqn-f57-pba
title: Barleeia unifasciata (Montagu, 1803)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/hns-0l2-3hk
title: Calliostoma zizyphinum (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qge-81a-rb4
title: Turbonilla portoricana Dall & C. T. Simpson, 1901

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qa6-3ph-52v
title: Nassarius vittatus (A. Adams, 1853)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/eyp-zbk-e9j
title: Diminovula punctata (Duclos, 1828)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rn7-q29-q0f
title: Nassarius capensis (Dunker, 1846)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/83q-qgr-xs6
title: Clypeomorus petrosa chemnitziana (Pilsbry, 1901)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/nc0-jsl-fhx
title: Engina natalensis Melvill, 1895

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/bl0-h0n-6x2
title: Lophiotoma acuta (Perry, 1811)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rbg-9kr-jpe
title: Eobania vermiculata (O. F. Müller, 1774)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/75x-p2q-1vk
title: Tectus fenestratus (Gmelin, 1791)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/htn-5yr-2a5
title: Nassarius stolatus (Gmelin, 1791)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/t7d-m35-f3t
title: Leucophytia bidentata (Montagu, 1808)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/82w-77z-a8j
title: Nassarius coronatus (Bruguière, 1789)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ztr-ndv-hmh
title: Melampus fasciatus (Deshayes, 1830)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/1r4-yaa-484
title: Bullia digitalis (Dillwyn, 1817)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/973-27m-pgb
title: Rumina decollata (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/bdy-qk8-gva
title: Conus coronatus Gmelin, 1791

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/bhg-kqd-25y
title: Conasprella mindana (Hwass, 1792)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/0vj-ann-vdm
title: Atrimitra idae (Melvill, 1893)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/1gy-tqb-5p9
title: Lirobittium munitum (P. P. Carpenter, 1864)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/mj4-mhj-eqx
title: Euchelus atratus (Gmelin, 1791)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/xjm-eay-m0k
title: Cantharidus lepidus (R. A. Philippi, 1849)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/bk6-mwc-n1z
title: Spondylus foliaceus Schreibers, 1793

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/cdv-wnv-83a
title: Mauritia arabica arabica (Linnaeus, 1758)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/dt8-5zz-ta3
title: Dentalium elephantinum Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/23t-y96-7ga
title: Albinaria hippolyti aphrodite (O. Boettger, 1883)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.bh6d7h
title: Occurrence Download

description: A dataset containing 403 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Chile",
 "TaxonKey is Lontra felina"
 ]
}

 The dataset includes 403 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010682-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7bu885
title: Occurrence Download

description: A dataset containing 83 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ipomoea cairica",
 "Country is Zambia",
 "HasCoordinate is true"
 ]
}

 The dataset includes 83 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054600-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.56xaxx
title: Occurrence Download

description: A dataset containing 1437 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Cyornis brunneatus)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 1437 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054601-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.16482075
title: Structure-Guided Engineering of a Multifunctional Glycosidase for Exclusive High-Yield Production of Ginsenoside F1 from Panax notoginseng - Simulation files

description: This dataset contains the molecular docking and molecular dynamics (MD) simulation data generated for the study entitled "Structure-Guided Engineering of a Multifunctional Glycosidase for Exclusive High-Yield Production of Ginsenoside F1 from Panax notoginseng". The simulations investigate the binding dynamics and conformational changes of the wild-type (WT) β-glucosidase BgDU (glycoside hydrolase family 3, GH3) and its DUase mutant in complex with substrates NG-R1 and G-Rg1 over 50-nanosecond (ns) production runs. Four independent simulations were performed:

1.WT enzyme + NG-R1 substrate

2.WT enzyme + G-Rg1 substrate

3.DUase mutant + NG-R1 substrate

4.DUase mutant + G-Rg1 substrate

 

The data is organized into four main folders for clarity:

1.Docking Structure:

Contains coordinate files in PDB format derived from computational modeling and database sources for molecular docking. Specifically, the wild-type β-glucosidase BgDU and DUase mutant structures were predicted using AlphaFold3; the NG-R1 and G-Rg1 substrate structures were extracted from the PubChem Compound Database; and the docked complexes were generated by molecular docking between these protein and ligand structures. These files serve as the starting points for subsequent molecular dynamics simulations.

2.MD Structure:

Contains coordinate files in PDB format sampled at key time points during the 50 ns production runs. Files represent snapshots at 0 ns, 10 ns, 20 ns, 30 ns, 40 ns, and 50 ns for each simulated system.

3.Topology:

Contains topology files (*.itp) defining the force field parameters specific to the substrates NG-R1 and G-Rg1. This includes RESP2 atomic charges derived using Multiwfn and GROMACS-compatible ITP files generated by sobtop that integrate RESP2 charges.

4.MDP:

Contains all molecular dynamics parameter (*.mdp) files used to control the simulation protocol within GROMACS.