Hi Pratiti, There could be several reasons for your temperatures not moving. Assuming that that your mdp options are set up correctly, your weights may be the problem. If they are very far off from optimal, the Monte Carlo may never accept a proposed move. The md.log file should provide some insight into that.
Hope this helps, Gregory Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10 ________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Pratiti Bhadra <pratiti.bha...@gmail.com> Sent: Friday, July 26, 2019 7:36:42 AM To: gromacs.org_gmx-users@maillist.sys.kth.se <gromacs.org_gmx-users@maillist.sys.kth.se> Subject: [gmx-users] Simulated tampering using GROMACS software package (protein+membrane) Dear User, I am trying simulated tampering with Gromacs 2018.1 mdp setting with nstexpanded = 100 simulated-tempering = yes sim-temp-low = 300 sim-temp-high = 355 simulated-tempering-scaling = linear init_lambda_state = 0 temperature_lambdas = 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90 0.95 1.00 But temperature of simulation is not shifting. it is always 300. I am pulluzed, what I am doing wrong and what parameters I have to set. Regards, Pratiti -- Pratiti Bhadra Post Doctoral Research Fellow University of Macau, Macau, China -- Gromacs Users mailing list * Please search the archive at https://nam03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&data=02%7C01%7Cgpoon%40gsu.edu%7C70512252bd28403aa23608d711bd94f1%7C515ad73d8d5e4169895c9789dc742a70%7C0%7C0%7C636997378260880412&sdata=eWW6PHGl%2FDBzyryzLzEt82U8yZXmM8OidBaqwlS28Yg%3D&reserved=0 before posting! * Can't post? Read https://nam03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists&data=02%7C01%7Cgpoon%40gsu.edu%7C70512252bd28403aa23608d711bd94f1%7C515ad73d8d5e4169895c9789dc742a70%7C0%7C0%7C636997378260880412&sdata=764gxDCepsOAFpBL5ARZLmHhabXvZ1AcvLFlL7FUAP8%3D&reserved=0 * For (un)subscribe requests visit https://nam03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaillist.sys.kth.se%2Fmailman%2Flistinfo%2Fgromacs.org_gmx-users&data=02%7C01%7Cgpoon%40gsu.edu%7C70512252bd28403aa23608d711bd94f1%7C515ad73d8d5e4169895c9789dc742a70%7C0%7C0%7C636997378260880412&sdata=VKkpCggGIJ7E9lD%2Fmp%2BivKzFSmxp3sAKu3zxLuuz3jE%3D&reserved=0 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.
