[gmx-users] Simulation at high temperature

bharat gupta bharat.85.monu at gmail.com
Wed Jul 16 07:26:02 CEST 2014


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


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