Re: MSM grid values

From: Denish Poudyal (qrystal45_at_gmail.com)
Date: Thu Feb 07 2019 - 19:46:23 CST

Yes, the grid spacing remains 2.5 A, however for the MSMminx/MSMmaxx and
corresponding values along y and z can vary. And in many cases, I got the
error saying some atoms are out of the grid and I have been trying to
adjust the MSMmin/max values. Worst thing is this error pops out after few
hours of simulation.

On Fri, Feb 8, 2019 at 2:28 AM David Hardy <dhardy_at_ks.uiuc.edu> wrote:

> Generally, the grid spacing should be on the order of 2 to 3 Angstroms for
> a 12 A cutoff.
>
> NAMD will make good choices for MSM by default, assuming you are
> simulating atoms.
>
> --
> David J. Hardy, Ph.D.
> Beckman Institute
> University of Illinois at Urbana-Champaign
> 405 N. Mathews Ave., Urbana, IL 61801
> dhardy_at_ks.uiuc.edu, http://www.ks.uiuc.edu/~dhardy/
>
> On Feb 6, 2019, at 11:15 PM, Denish Poudyal <qrystal45_at_gmail.com> wrote:
>
> How do we assign the MSMx/y/z values in a simulation?
>
>
>
>
>
> *Denish PoudyalCDPTU, Nepal*
>
>
>

-- 
*Denish PoudyalCDPTU, Nepal*

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