Hi, You can make stepwise variation with simulated annealing, but of course you'd need to consider waiting for equilibration at each stage
Mark On Sun., 7 Apr. 2019, 20:34 Edjan Silva, <[email protected]> wrote: > Dear users, I'm doing simulations with small molecules in implicit solvent. > I'm using different temperatures. I wonder if it is possible to establish > temperature variations during a single simulation. (For example: 100ns > simulation where the temperature ranges from 220 K-330 k). > > Kind regards, > > Edjan. > -- > 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 [email protected]. > -- 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 [email protected].
