Thanks for reply.
I have one more doubt is it necessary to carry out umbrella sampling prior
to WHAM analysis ?
regards
vinod
On Mon, Sep 13, 2010 at 6:10 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> regarding input to WHAM program, there are many programs that do WHAM
> analysis, and inputs will depend on which you use. contacting the author of
> the program would probably be best.
>
>
> On Mon, Sep 13, 2010 at 8:37 AM, jani vinod <genomejani.gmail.com> wrote:
>
> > Dear Sir,
> > I want to do heat capacity calculation for my protein for which I have
> > carried out REMD simulation
> > I read the paper titled "Calculation of Protein Heat Capacity from
> > Replica-Exchange Molecular Dynamics
> > Simulations with Different Implicit Solvent Models" .
> > I have gone through another literature also but didn't got an appropriate
> > solution for wham analysis (especially input to wham program) .
> >
> >
> > Thanks
> > vinod
> >
> > On Mon, Sep 13, 2010 at 5:16 PM, Carlos Simmerling <
> > carlos.simmerling.gmail.com> wrote:
> >
> > > please be more specific- WHAM can be many types of calculations.
> > >
> > >
> > > On Mon, Sep 13, 2010 at 7:45 AM, jani vinod <genomejani.gmail.com>
> > wrote:
> > >
> > > > Dear all,
> > > > what are steps involved in carrying out WHAM analysis after an REMD
> > > > simulation.
> > > > Can REMD trajectories directly be used for WHAM analysis
> > > >
> > > >
> > > > Thanks
> > > > vinod
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Received on Mon Sep 13 2010 - 20:30:03 PDT
