Re: [AMBER] CpHREMD (explicit solvent) parameter settings inquiry

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 16 Jan 2017 22:46:13 -0500

On Mon, Jan 16, 2017 at 8:50 PM, Andrew Schaub <aschaub.uci.edu> wrote:

> Thank you Jason!
>
> I'll reduce the ntrelax back to 100 as per your recommendations and the
> tutorial. I'll use my input script with the following parameters for
> explicit 100 ns CpHREMD production runs then.
>
> REM for CpH
> &cntrl
> nstlim=100, // No benefit gained from increasing numexchg=500000,
>

‚ÄčOne tip, Fortran comments start with !, not //, so you should change // to
! in order to avoid running into problems with sander and pmemd.

Rest looks fine.

HTH,
Jason

-- 
Jason M. Swails
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Received on Mon Jan 16 2017 - 20:00:03 PST
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