[gmx-users] problem in energy minimization of protein in POPC lipid membrane

Justin Lemkul jalemkul at vt.edu
Wed Nov 19 19:15:25 CET 2014

On 11/19/14 12:15 PM, Padmani Sandhu wrote:
> Hello all,
> Do we need to create a box using "editconf" before using "grompp" to carry
> out energy minimization between shrinking steps.???

Not if you're doing shrinking with InflateGRO (which I am assuming is the case). 
  It writes box vectors for you.



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


More information about the gromacs.org_gmx-users mailing list