[gmx-users] GROMPP COMMAND
achao at energiaq.com
Mon Jul 7 06:49:08 CEST 2014
Dear GROMACS Users:
I have a question regarding using the GROMPP command..
I first used the g_x2top command to convert the *.gro file of a graphene
sheet to the *.top file of the graphene sheet by using the forcefield.itp
file in the OPLSAA file folder as the following:
g_x2top -f graphene.gro -ff oplsaa -o graphene.top
and then use the grompp to run energy minimization
grompp -f em.mdp -c graphene.gro -p graphene.top -o NPT.ptr
why do I get error messages as the following:
Program grompp, Version 4.6.5
source code file: /build/buildd/gromacs-4.6.5/src/kernel/topio.c, line: 752
Syntax error - File forcefield.itp, line 24
Last line read:
'opls_071 CG 6 12.01100 0.00 A 3.500000E-01 2.92880E-01'
Found a second deaults directive.
What I don't understand is, why the same forcefield.itp file that allows
the *.gro file to be converted to the *.top file has problems when we try
to use it to run the grompp file?
How should I fix this problem?
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