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

[양창원]

Hello!
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100803/6076affd/attachment.html>