Re: [gmx-users] rvdw and rcoulomb

, Ahmed From: Justin Lemkul <jalem...@vt.edu> To: gmx-us...@gromacs.org Sent: Tuesday, March 13, 2018 12:18 PM Subject: Re: [gmx-users] rvdw and rcoulomb On 3/13/18 5:17 AM, Ahmed Mashaly wrote: Thanks guys It is AMBER ff Using 1,2 is slowing the calculati

Re: [gmx-users] rvdw and rcoulomb

cs.org Sent: Tuesday, March 13, 2018 12:18 PM Subject: Re: [gmx-users] rvdw and rcoulomb On 3/13/18 5:17 AM, Ahmed Mashaly wrote: > Thanks guys > > It is AMBER ff > Using 1,2 is slowing the calculations, I found it late, can I reduce it to 1 > for continuation with no effect on the

Re: [gmx-users] rvdw and rcoulomb

On 3/13/18 5:17 AM, Ahmed Mashaly wrote: Thanks guys It is AMBER ff Using 1,2 is slowing the calculations, I found it late, can I reduce it to 1 for continuation with no effect on the results? And if I do the other restarts starting from 1 or it will give different results? You shouldn't

Re: [gmx-users] rvdw and rcoulomb

Thanks guys It is AMBER ff Using 1,2 is slowing the calculations, I found it late, can I reduce it to 1 for continuation with no effect on the results? And if I do the other restarts starting from 1 or it will give different results? On Mon, 12 Mar, 2018 at 4:37 pm, Szilárd Páll

Re: [gmx-users] rvdw and rcoulomb

Note that rcoulomb, unlike rvdw, when using a PME long-range electrostatics, is tunable (together with the PME grid spacing). -- Szilárd On Mon, Mar 12, 2018 at 3:43 PM, Justin Lemkul wrote: > > > On 3/11/18 7:33 PM, Ahmed Mashaly wrote: >> >> Dear users, >> Can I reduce the

Re: [gmx-users] rvdw and rcoulomb

On 3/11/18 7:33 PM, Ahmed Mashaly wrote: Dear users, Can I reduce the rvdw and rcoulomb during MD from 1.2 to 1? Kind Regards,Ahmed These values are a function of the force field and are not freely tunable. -Justin -- == Justin A. Lemkul,