[gmx-users] deuterium order parameter and pbc correct

Justin Lemkul jalemkul at vt.edu
Sun Aug 28 04:13:49 CEST 2016

On 8/27/16 2:53 AM, Sahithya S Iyer wrote:
> Dear gromacs users,
> Do we need to need to correct for pbc in order parameter calculations ? (I
> assume one needs to). Does the code account for this ?

Run the analysis on two trajectories - the original and one that you've done PBC 
manipulations on.  Then you can convince yourself of what's going on.  Or check 
the code :)  Most programs deal with PBC just fine.



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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