[gmx-users] Simulated tempering using GROMACS software package (protein+membrane)

[Gregory Man Kai Poon]

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



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________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Pratiti Bhadra <pratiti.bhadra at gmail.com>
Sent: Friday, July 26, 2019 7:36:42 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at 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
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