[AMBER] Regarding heating equilibration

From: Midhun K Madhu <midhunk16.iiserb.ac.in>
Date: Thu, 22 Aug 2019 04:41:09 +0530

Hi all,

I was using AMBER16 (and 18 also) for simulating a protein, lipid water
system consisting of nearly 100,000 atoms. After energy minimization
(giving restraints individually on lipid, protein, water and then no
restraint minimization), I heated the system stepwise to 310K in NVT. But
when I changed to NPT and restarted the simulations, it shows very high
energy (very high temperature, sometimes in the range of 1000 K !!!) and
the simulation stops with an error message 'vlimit exceeds'. I tried to
continue in NVT, but the case is the same. What could be a possible
explanation? Can anybody suggest how can I avoid such overheating?

Ph.D Student
Dept. of Biological Sciences
IISER Bhopal
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Received on Wed Aug 21 2019 - 16:30:02 PDT
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