[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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