[gmx-users] how to specify a location of a molecule in the system

Hello all! I would like to insert a molecule to a membrane system and would like to start from a specific position of the molecule (hydrocarbon or lipid headgroups). I tried doing that in Pymol after converting the merged gro into pdb (using editconf) but when I saved the file in Pymol the order of

Re: [gmx-users] grompp error version 4.5.2

because i'm running it in qsub and therefore it contains the job id... that's all. Do you have any solution? Thanks, Adva On Mon, Nov 22, 2010 at 2:10 PM, Mark Abraham wrote: > On 22/11/2010 11:03 PM, Adva Suez wrote: > > Hello, > I'm using your KALP in DPPC tu

[gmx-users] grompp error version 4.5.2

Hello, I'm using your KALP in DPPC tutorial to figure out how to simulate a molecule in a membrane in GROMACS. I'm using version 4.5.2 and from some reason I got an error in grompp whe trying generate md_0_1.tpr. the error is: Program grompp_mpi, VERSION 4.5.2 Source code file: enxio.c, line: 1097