[gmx-users] Re: Atomtype OWT3 not found during EM step

[Justin Lemkul]

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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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