[gmx-users] grompp error - no molecules were defined in the system
rankinb
rankinb at purdue.edu
Sat Jan 18 20:22:31 CET 2014
When running grompp, I am receiving the error "No molecules were defined in
the system." I have a relatively simple topology and .gro file. I cannot
locate the source of the error. Does anyone have any suggestions? Here is
an example of the .gro and .top file that I am using. Thanks.
HSb
1
1HSb S2 1 1.250 1.250 1.250
2.50000 2.50000 2.50000
[defaults]
;nbfunc comb-rule gen-pars fudgeLJ fudgeQQ
1 1 yes 0.5 0.5
[atomtypes]
;name bond_type mass charge ptype C A
HSb HSb 18.02 0 A 0 0
[nonbond_params]
;i j func C A
HSb HSb 1 0 0
[ moleculetype ]
; Name nrexcl
HSb 3
[ atoms ]
; nr type resnr residue atom cgnr charge
mass typeB chargeB massB
1 HSb 1 HSb S2 1 0 18.02
[ system ]
HSb
[ molecules ]
HSb 1
Blake Rankin
Purdue University
Department of Chemistry
Ben-Amotz Lab
Research Assistant
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