On 7/1/13 7:00 PM, Hovakim Grabski wrote:
Dear Gromacs users,
I ran a simulation between 6 molecules of Hypericin and 26 base pair long
DNA, so for energy_grps I set HYP and DNA.
Is there any way to get van der Waals and coulomb energy's of the interaction
between hypericin and a specific parts of the DNA(phosphate groups for
example)?
Are there any tutorials?
Just make each molecule its own group and set those as your energygrps.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
