[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat

양창원 sht_ycw79 at hotmail.com
Tue Aug 3 04:20:23 CEST 2010

I did some simulation with a protein moleculesusing the v-rescale thermostat. First I
ran a simulation in the NVT ensemble with md-vv intergrator , conserved 
energy was constant , but temperature is too low or too high. 

Then I tried simulating the system with md-vv-avek or leap-frog intergrator ,temperature is OK, but conserved energy has drift.
Using nose-hoover chain, Temperature is OK and conserved energy was constant .
So what is going wrong ? 

Thanks in advance.
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