[gmx-users] Reg size of the xtc file :https://www.mail-archive.com/gromacs.org_gmx-users at maillist.sys.kth.se/msg16285.html

Justin Lemkul jalemkul at vt.edu
Wed Dec 9 17:58:28 CET 2015

On 12/9/15 11:53 AM, Nikhil Maroli wrote:
> System contains around 500 amino acid resides
> all settings are used as default one in protein-ligand simulations
> 100ns and 2fs time step

Tells us nothing.  How many atoms?  What is the actual save frequency (nstxtcout 
or nstxout-compressed) and content of xtcgrps/compress-x-grps?

> running on GPU
> but im getting results for everything from zero 100ns
> i hope it is fine and no need to bother about size

Well, this is what gmx check is for.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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