[gmx-users] question about g_sas

Justin Lemkul jalemkul at vt.edu
Wed May 6 01:34:04 CEST 2015

On 5/5/15 7:23 PM, Tom wrote:
> Dear GMX developers or users:
> What is vdw radius that g_sas uses to calculate the SASA?

vdwradii.dat, in $GMXLIB.


If you trace the code here:

>          if (!gmx_atomprop_query(aps, epropVDW,
> *(atoms->resinfo[atoms->atom[i].resind].name),
>                                  *(atoms->atomname[i]), &radius[i]))

epropVDW will assign properties from vdwradii.dat.



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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