Hi
5 kcal/mol is not very weak restraint.I have seen people use gradual removing
restraint then
go for equilibration at NPT
> Hi All,
> I heated my system (protein of 329 residues) gradually over a period of
> 50,000 steps using ntt=3 and gamma_ln = 1.0, with a weak restraint on the
> solute (i.e. 5 kcal/mol). Is there any need to remove the restraint slowly
> using NVT ensemble further or I should directly proceed to NPT ( without any
> restraint on solute) ensemble as the restraint applied during heating was
> very slow.
>
> Give me your opinion.
>
> Thanks
> Hirdesh
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Sat Jan 29 2011 - 01:30:03 PST
