Re: [gmx-users] Simulation at high temperature
Hi, You need to perform the NVT and NPT equilibration at 353.1 K and then use your equilibrated system for the production run. On Wed, Jul 16, 2014 at 10:55 AM, bharat gupta bharat.85.m...@gmail.com wrote: Hi, I first simulated my protein system at 300 K. Now I want to simulate the same protein system at high temperature (353.15 K). So, do I need to perform the npt and nvt equilibration again at 353.1 K first and then the final production run ?? Will it be okay to change the temp only in the production run file alone and continue the simulation ? Please respond Regards --- Bharat -- 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. -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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.
Re: [gmx-users] Simulation at high temperature
Thanks .. On Wed, Jul 16, 2014 at 4:28 PM, rajat desikan rajatdesi...@gmail.com wrote: Hi, You need to perform the NVT and NPT equilibration at 353.1 K and then use your equilibrated system for the production run. On Wed, Jul 16, 2014 at 10:55 AM, bharat gupta bharat.85.m...@gmail.com wrote: Hi, I first simulated my protein system at 300 K. Now I want to simulate the same protein system at high temperature (353.15 K). So, do I need to perform the npt and nvt equilibration again at 353.1 K first and then the final production run ?? Will it be okay to change the temp only in the production run file alone and continue the simulation ? Please respond Regards --- Bharat -- 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. -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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.
Re: [gmx-users] Simulation at high temperature
Hi, I first simulated my protein system at 300 K. Now I want to simulate the same protein system at high temperature (353.15 K). So, do I need to perform the npt and nvt equilibration again at 353.1 K first and then the final production run ?? Will it be okay to change the temp only in the production run file alone and continue the simulation ? Please respond Regards --- Bharat -- 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.
