Hi all, I have a question when setting the SMASS when I do the molecular dynamic calculation,
for example:if I set the SMASS=-1, and TEBEG equal to TEEND, so now I have a thermostat which can keep the temperature constant, more or less like a Andersen thermostat, however I do not whether this method is reliable if compared with the Nose. Although I have test that, during the simulation, the temperature is constant. Would any one like to give some hints on this point?Thanks in advance.
about the thermalsat
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Gu Chenjie
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about the thermalsat
Last edited by Gu Chenjie on Thu Jun 16, 2011 6:00 am, edited 1 time in total.
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support_vasp
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Re: about the thermalsat
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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