[gmx-users] NPT or NVT

Riccardo Concu ric.concu at gmail.com
Thu Jan 2 11:44:15 CET 2014

Dear all,
I’ve a doubt/question. I ran a long simulation of my system (100ns) at 298K. Now I want to see the effect of the T on my system and I want to run a 20ns simulation at 350K and 400K, now my question is: Do I have to run this simulation under the NPT condition or under the NVT (using an annealing for example?).
I’m trying to run the simulation at 350K using the final gro of my simulation but the system is very unstable and finishes due to too many lincs warning.

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