[gmx-users] Problem related to solvating CNT and then removing out the molecules inside CNT
jalemkul at vt.edu
Sun Jul 13 18:16:09 CEST 2014
On 7/13/14, 12:10 PM, vivek sinha wrote:
> Hi All,
> I solvated the CNT but then I wanted to remove the water molecules from
> inside the CNT. I made a C++ script and have removed but the topology file
> is still not updated. How can I update the topology file?
> Vivek Sinha
> PS: I have update the topology after complete solvation but not after
> removing the H2O molecules. Please help me!
You'll have to update it yourself. It's simple to do. Use grep to count the
number of waters, then use a text editor to change the topology.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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