[gmx-users] MW particle type in TIP4Pew
mandar.kulkarni.chem at gmail.com
Sun Apr 14 15:00:27 CEST 2019
Thanks for the clarification Dr. Justin and Prof. David van der Spoel.
On Sun, Apr 14, 2019 at 1:37 PM David van der Spoel <spoel at xray.bmc.uu.se>
> 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.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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