>FWIW, we have a complete CHARMM36 + latest CGenFF available at our website to
>save you some pain: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
That looks helpful. Thanks.
>So if it finds a bonded interaction that involves an atom type
>it doesn't know about (e.g. you have a type in
On 11/26/16 2:41 PM, Jonathan Phillips wrote:
Hi,
I'm trying to run a simulation of a protein:ligand complex using chamm27
and cgenff2b7. After a little hacking (I'm using a PRES), I've used
charmm2gromacs-pvm.py to convert cgenff2b7 to cgenff2b7.ff/, and then
combined that with the charmm27
Hi,
I'm trying to run a simulation of a protein:ligand complex using chamm27
and cgenff2b7. After a little hacking (I'm using a PRES), I've used
charmm2gromacs-pvm.py to convert cgenff2b7 to cgenff2b7.ff/, and then
combined that with the charmm27 forcefield that comes with gromacs.
pdb2gmx runs
