[gmx-users] Protein-ligand opls ff
jsabou1 at gmail.com
Tue Feb 21 18:56:42 CET 2017
I'm very inexperienced, so probably shouldn't be giving advice, but I think
the below is correct :)
Justin Lemkul has made many tutorials that have been invaluable to me.
Below is his tutorial on how to prepare such a system using the GROMOS96
43A1 force field. (This can be changed to OPLS-AA/L all-atom force field
during the "gmx pdb2gmx -f 3HTB_clean.pdb -o 3HTB_processed.gro -water spc"
Since you already have your ligand .top file you just need to copy and
paste the ligand.itp line from that .top to your new one.
On Tue, Feb 21, 2017 at 9:27 AM, Chetan Puri <chetanpuris at gmail.com> wrote:
> I want to do a protein ligand MD in GROMACS using OPLS-AA force field,
> So can someone suggest how to proceed with ligand topology file.
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