Dear All,
In one of the previous
lists<
http://archive.ambermd.org/200701/0347.html>in
response to GPCR-membrane simulation, Ross Walker has suggested to do
initial heating to say 100 K in NVT ensemble and then switch to NPT for
further heating as calculation of pressure is inaccurate at low
temperatures. I have a query in this context - Is it particularly for
proteins simulated in membrane or a protein simulated in any other
environment such as water? Can anyone please provide a reference where it
has been reported?
I am setting up a simluation for aqueous environment. I have a general
question regarding the selection of ensembles. The use of nvt or npt
ensemble during a production run depends on which factors? Anyone please
throw some light on this aspect. Is there any paper that discusses this
issue?
Thanks in advance
Regards
Ruchi
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Received on Sun Aug 17 2008 - 06:07:18 PDT
