Dear Prof. David A Case,
Thank you for your help.
I have did the cases.
On Tue, Oct 1, 2013 at 7:37 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Tue, Oct 01, 2013, 冉挺 wrote:
> >
> > Yes, I found the erro in the mdout files.Thanks very much. The progam
> > worked now.
> > Now, if the V0 state is a protein-ligand complex with one crystal water
> > (that is PLW(sol) ), and the V1 is a protein-ligand complex with the
> water
> > removed (that is PL(sol) + W(g) ). case one
> > if the V0 state is a solution water (that is W(sol) ), and the V1 is a
> gas
> > water (that is W(g) ). case two
>
> These sound like exactly the sort of simulation that is covered in the
> tutorial. For "case two", you can check your answer against literature
> values
> (which depend on the water model you are using). Do that case first to
> gain
> confidence that you are doing the correct calculations.
>
> ...dac
>
>
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--
PhD Ting Ran
CPU(CHINA PHARMACEUTICAL UNIVERSITY)
Molecular-Design & Drug-Discovery Lab
Laboratory Building A212
639 Longmian Avenue
Nanjing, 210009
P.R.China
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Received on Tue Oct 01 2013 - 06:00:03 PDT
