Thanks for clarification. On Thu, Aug 1, 2019 at 7:43 PM Justin Lemkul <jalem...@vt.edu> wrote:
> > > On 7/31/19 1:44 AM, Bratin Kumar Das wrote: > > Hi, > > I have some doubt regarding REMD simulation. > > 1. In the .mdp file of each replica is it necessary to keep the > > gen-temp constant? > > as example: 300 k is the lowest temp of REMD simulation. Is it necessary > to > > keep the gen-temp=300 in each replica. > > No, because each subsystem needs to be equilibrated independently at the > desired temperature. > > > 2. Is it necessary to provide -replex flag during the equilbration > > phase of REMD simulation > > No, because these simulations are independent of one another. Only > during the actual REMD do you need -replex. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Office: 301 Fralin Hall > Lab: 303 Engel Hall > > Virginia Tech Department of Biochemistry > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.thelemkullab.com > > ================================================== > > -- > 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 http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- 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 http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.