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Add SMARTS definition for a single chloride ion (#403)
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GROningen MAchine for Chemical Simulation | ||
1 | ||
1RES CL 1 0.000 0.000 0.000 | ||
0.50000 0.50000 0.50000 |
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; | ||
; File chloride.top was generated | ||
; By user: umesh (1000) | ||
; On host: isisdell | ||
; At date: Tue. April 2 18:14:20 2021 | ||
; | ||
; This is a standalone topology file | ||
; | ||
; Created by: | ||
; ParmEd: , VERSION 3.4.0 | ||
; Executable: | ||
; Library dir: /usr/local/gromacs/share/gromacs/top | ||
; Command line: | ||
; | ||
; | ||
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[ defaults ] | ||
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ | ||
1 3 yes 1 1 | ||
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[ atomtypes ] | ||
; name at.num mass charge ptype sigma epsilon | ||
opls_401 17 35.453200 0.00000000 A 0.441724 0.492833 | ||
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[ moleculetype ] | ||
; Name nrexcl | ||
RES 3 | ||
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[ atoms ] | ||
; nr type resnr residue atom cgnr charge mass typeB chargeB massB | ||
; residue 1 RES rtp RES q -1.0 | ||
1 opls_401 1 RES CL 1 -1.00000000 35.453200 ; qtot -1.000000 | ||
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[ system ] | ||
; Name | ||
Generic title | ||
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[ molecules ] | ||
; Compound #mols | ||
RES 1 |
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