[gmx-users] MW particle type in TIP4Pew

Justin Lemkul jalemkul at vt.edu
Sun Apr 14 13:35:26 CEST 2019

On 4/14/19 6:17 AM, Mandar Kulkarni wrote:
> Hi,
> I am simulating protein using amber14sb with TIP4Pew water. I found that
> particle type for dummy mass MW in TIP4Pew is D in gromacs force field
> files and type A in user contributed version of amber14sb. Even acpype
> converted topology gives type A for MW.
> My understanding is that type D is correct for MW atomtype. but, I just
> want to make sure that before proceeding to production runs.

The correct type is D. User contributions are not verified and some 
automatic conversion programs have no way of distinguishing different 
particle types.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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