Re: [gmx-users] how to run MD of a new molecule using OPLS

Mark Abraham wrote: Egidijus Kuprusevicius wrote: Hi, Could anyone tell me how to parameterize a new molecule for using it with OPLS (basic principles). See http://wiki.gromacs.org/index.php/Parameterization > What a .pdb file should look like As normal, you need atom and residue names co

Re: [gmx-users] how to run MD of a new molecule using OPLS

Egidijus Kuprusevicius wrote: Hi, Could anyone tell me how to parameterize a new molecule for using it with OPLS (basic principles). See http://wiki.gromacs.org/index.php/Parameterization > What a .pdb file should look like As normal, you need atom and residue names corresponding to those f

[gmx-users] how to run MD of a new molecule using OPLS

Hi, Could anyone tell me how to parameterize a new molecule for using it with OPLS (basic principles). What a .pdb file should look like and what .mdp variables are specificaly related to OPLS? Thank you in advance Egidijus - Never miss a thi