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
field?
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
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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