Can you tell how you make your topology file for graphene sheet? Because normal way is to do that, first copy the oplsaa.ff file in your working directory, the make the necessary changes in ffnonbonded.itp file and atomname2type.n2t files. Then run g_x2top. The should not give any error. Thanks Abhijit
On Mon, Jul 7, 2014 at 10:19 AM, Andy Chao <ac...@energiaq.com> wrote: > 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 > > Fatal error: > 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? > > Thanks! > > Andy > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Abhijit kayal Research Scholar Theoretical Chemistry IIT Kanpur -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
