You don't need SHAKE (NTC > 1) for minimization...
Alexey Onufriev
On Sat, 16 Aug 2003, Majid moghaddam wrote:
> Dear all
> I used a pdb file without hydrogens to do MD
> simulations. after loading the pdb file hydrogens are
> added by leap programs. To do minimization before
> starting MD, is it correct to set NTC=2 while in this
> case bonds involving hydrogen are constrained?
> Thanks a lot
> Majid Erfani Moghaddam
>
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Received on Sat Aug 16 2003 - 17:53:00 PDT
