[gmx-users] charmm-gui and gromacs

Mark Abraham Mark.Abraham at anu.edu.au
Mon Feb 13 04:56:24 CET 2012

On 13/02/2012 12:15 PM, xiaojiong wrote:
> Dear:
> If I have used the charmm-gui to build the bilayer for the receptor-ligand complex,can I  load the outcome to the gromacs to perform MD?Is the process complicated? 
> How do it? Thanks!

You can probably write a .pdb coordinate file from any tool and read it 
with any GROMACS tool. Constructing your topology will be harder, and 
for grompp you will need the atom and residue naming to match that of 
your coordinate file.

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