[gmx-users] Re: Atomtype OWT3 not found during EM step
jalemkul at vt.edu
Mon Jul 8 22:47:51 CEST 2013
On 7/8/13 1:08 PM, juganta wrote:
> Thanks Justin for your reply.
> What I actually did, I edited the .atp file by hand as follows-
> OWT3 15.99940 ; TIP3P WATER OXYGEN
> HW 1.00800 ; WATER HYDROGEN
> and I added those lines in the [atomtypes] section of ffnonbonded.itp file-
> OWT3 8 0.000 0.000 A 0.24889e-02 0.24352e-05
> HW 1 0.000 0.000 A 0.00000e +00 0.00000
> Is it not possible to do work with tip3p water model with gromos 53a6 force
In theory, it's possible, though certainly not recommended, for reasons I stated
before. I don't think I've ever seen a (reputable) paper published that used
such a combination.
Justin A. Lemkul, Ph.D.
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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