[gmx-users] Adding a number of drugs around a polymer

Justin Lemkul jalemkul at vt.edu
Sun Feb 26 16:53:33 CET 2017

On 2/25/17 10:57 AM, Tasneem Kausar wrote:
> Check gmx insert

More accurately, gmx insert-molecules with the -ci and -nmol options.

Note, though, that this will not restrict the insertions to a spherical shell; 
the entire box is valid for inserting the molecules.  If one uses a dodecahedral 
or octahedral unit cell, which is an approximation of a sphere, this might 
accomplish the same thing.


> On 25 Feb 2017 18:12, "faride badalkhani" <farideh.khamseh at gmail.com> wrote:
>> Dear GROMACS users,
>> I need to locate a number of drug molecules around one equilibrated polymer
>> molecule and drugs should be randomly located within a spherical shell from
>> the polymer surface.
>> Will be greatly appreciated if help me on that.
>> Regards,
>> Farideh
>> --
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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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