Re: [gmx-users] How to parametrize a new molecule?

2020-04-06 Thread Herbert de Castro Georg
are going to use > CHARMM36 force field for DNA, as a recent study ( > https://pubs.acs.org/doi/10.1021/acs.jpcb.9b09106) shows that this ff does > not preserve DNA stability at a longer time scale, in case you are going to > do so. > > Best, > Mahdi > > On Sat, Apr 4, 202

Re: [gmx-users] How to parametrize a new molecule?

2020-04-03 Thread Herbert de Castro Georg
Thanks, Justin! Em sex., 3 de abr. de 2020 às 22:15, Justin Lemkul escreveu: > > > On 4/3/20 9:12 PM, Herbert de Castro Georg wrote: > > Dear users, > > > > I want to perform a simulation of a molecule inside DNA. I'm probably > going > > to use CHAR

[gmx-users] How to parametrize a new molecule?

2020-04-03 Thread Herbert de Castro Georg
Dear users, I want to perform a simulation of a molecule inside DNA. I'm probably going to use CHARMM for DNA. But how do I parametrize the molecule? Thanks in advance. Yours, Herbert Georg -- Gromacs Users mailing list * Please search the archive at