[gmx-users] technical difficulties while running grompp

rahul karryappa rahul_5143 at rediffmail.com
Tue Aug 9 07:09:48 CEST 2005

Dear all,
   Right now I am learning how to operate the Gromacs. I took one 10 repeat unit polymer chain in PDB fromat. Then by using PRODRG I created gromacs coordinates and also the topological file. Then when I tried to run 'grompp' command it is giving me an error as --"Fatal error: Invalid order for directive moleculetype-'filename: topol.top',line---". I am not able find out the error. 
   I tried to generate gromacs format file using 'pdb2gmx', but it only generates *.top file. 
   Please help me out to sort out this error. I will be grateful to him. Thanking you and waiting for your kine reply.

Rahul Karyappa
National Chemical Laboratory
Pune, India

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