Re: [gmx-users] calculating pairwise interactions

Changing these parameters is not good, you may need to refer the forcefield original articles. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read

Re: [gmx-users] calculating pairwise interactions

On 4/15/18 7:23 AM, Mark Abraham wrote: Hi, You can use energy groups in a tpr for a rerun, but you will not get any long-range contribution. Neither does any force field that I know of produce a useful quantity from such a calculation. Again, I'll bang the drum a little bit for CHARMM here

Re: [gmx-users] calculating pairwise interactions

Thanks Mark ! By long range interactions value do you mean those beyond rvdw and rcoulomb ? Can I increase these cut-off and get some more interactions ? On Sun, Apr 15, 2018 at 4:53 PM, Mark Abraham wrote: > Hi, > > You can use energy groups in a tpr for a rerun, but

Re: [gmx-users] calculating pairwise interactions

Hi, You can use energy groups in a tpr for a rerun, but you will not get any long-range contribution. Neither does any force field that I know of produce a useful quantity from such a calculation. Mark On Sun, Apr 15, 2018, 06:46 Sahithya S Iyer wrote: > Hi gmx users, > >