[gmx-users] MW particle type in TIP4Pew
David van der Spoel
spoel at xray.bmc.uu.se
Sun Apr 14 13:36:58 CEST 2019
Den 2019-04-14 kl. 12:17, skrev Mandar Kulkarni:
> 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.
> Mandar Kulkarni
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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