[gmx-users] MW particle type in TIP4Pew

[David van der Spoel]

Den 2019-04-14 kl. 12:17, skrev Mandar Kulkarni:
> 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.
> 
Make that "V" for virtual site, but "D" for dummy is supported fro 
backwards compatibility. "A" is wrong as atoms should have a mass.

> Any suggestions will be helpful. Thanks in advance.
> 
> Regards,
> Mandar Kulkarni
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
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