[gmx-users] MD of ligand-only system
vicolls at fizyka.umk.pl
vicolls at fizyka.umk.pl
Fri Apr 5 10:49:25 CEST 2019
I want to make MD simulation on retinal molecule in all trans
conformation. I found the structure in pubchem, downloaded 3d sdf,
then created mol2 and put this molecule to swiss param server. I get
bunch of files (pdb, itp etc.). Now I want to use gromacs to make
simulation. But as far as I've seen simulation for only one ligand
(Without protein, without water) should have diffrent commands.
pdb2gmx doesn't work for example. Where to start with this?
As I said - I've got pdb file and also itp file for charmm ff.
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