[gmx-users] Pre-equilibrated CHARMM lipid bilayers

[Albert]

On 12/20/2012 09:13 AM, pcl wrote:
> Well what works for me is I convert cgenff and merge it with charmm36 (you only have to do this once per cgenff version), then I have paramchem generate cgenff charges for the ligand. Then I convert the output of paramchem (charges) to .rtp format. I also have to create .hdb entries. Paramchem may also generate additional cgenff atom interactions (dihedrals or impropers) that may not exist by default, I usually convert and add those to forcefield's .itp files. Then pdb2gmx will work on the ligand pdb.


but isn't there is a script to do so in Gromacs webiste, which can 
convert the output from parachem into Gromacs .itp format? although I 
didn't try it hard, because I don't find any documentation to use it 
correctly.....