[gmx-users] Unstable system [was: (no subject)]
padmanisandhu09 at gmail.com
Wed Oct 15 18:35:16 CEST 2014
Epot = -3.4264112e+07
from energy minimization.
I am using force field Gromos43a1 and ligand parameters were derived from
I have also minimized same protein-ligand complex in the water ealier.
On Wed, Oct 15, 2014 at 5:05 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible
> for Automatic Cleanup! (jalemkul at vt.edu) Add cleanup rule
> | More info
> Please remember to use a sensible subject line.
> On 10/15/14 6:53 AM, Padmani Sandhu wrote:
>> I have energy minimized the complex successfully and I dont understand
>> whats wrong with the system.
> What were Epot and Fmax from minimization? Please copy and paste the
> actual output. What force field are you using? What is the source of your
> ligand parameters?
> 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
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
*Center for Computational Biology and Bioinformatics,*
*Central University of Himachal Pradesh,*
*Temporary Academic Block, Shahpur *
*Pin 176206, District Kangra,*
*Himachal Pradesh, India*
More information about the gromacs.org_gmx-users