[gmx-users] Adding new residues and pdb2gmx

Hi. I've downloaded the charmm36 (gromacs-charmm36.ff_4.5.4.tgz) and added some residues to it by editing the lipids.rtp file. I also plan to use pdb2gmx to convert CHARMM-generated PDB files to GRO format. The Gromacs manual suggests one should create a residuetypes.dat file in the parent

Re: [gmx-users] Adding new residues and pdb2gmx

On 15/02/2012 5:00 PM, Jernej Zidar wrote: Hi. I've downloaded the charmm36 (gromacs-charmm36.ff_4.5.4.tgz) and added some residues to it by editing the lipids.rtp file. I also plan to use pdb2gmx to convert CHARMM-generated PDB files to GRO format. The Gromacs manual suggests one should