[gmx-users] topology of ligand contains boron
jalemkul at vt.edu
Mon Nov 30 13:39:14 CET 2015
On 11/30/15 7:09 AM, subho_1997 at yahoo.com wrote:
> Hi all,
> Can someone please answer my question, about how to find forces on the atoms of the "frozen" molecule/group.
Please don't hijack unrelated threads. Advice via this list is contributed for
free by people who have available time. I just answered your question, only a
few hours after it was asked.
> Sent from my HTC
> ----- Reply message -----
> From: "Low Chen Fei" <lowcf84 at ukm.edu.my>
> To: <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: [gmx-users] topology of ligand contains boron
> Date: Mon, Nov 30, 2015 3:19 AM
> im currently running MD simulation of protein-ligand complex. but the
> ligand that im running contain boron. i failed to obtain the ligand
> topology from PRODRG, thus my analysis cant progress since then. would like
> to ask for opinion how can i solve this situation.?
> Best regards,
> Low Chen Fei, PhD
> Post-Doctoral Fellow
> Institute of Systems Biology (INBIOSIS)
> Universiti Kebangsaan Malaysia
> Bangi 43600
> Selangor Darul Ehsan
> Mobile: 601128013969
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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