On Tue, Jun 15, 2004, Dat H. Nguyen wrote:
> I checked the topology file that I generated for TIP4P water using LEAP
> and the one ($AMBERHOME/test/tip4p/prmtop) in the Amber distribution.
> The difference between them is the mass of the "EP". In my topology
> file, which derived from the "frcmod.tip4pew" file, the mass of "EP" is
> zero.
> But mass of "EP" in the "prmtop" file is 3.00. I changed the mass of
> "EP" in the "frcmod.tip4pew" file and regenerated the topology, sander
> seems to run fine!
>
> My question is why the mass of water is 21 (2 for 2H + 16 for O and
> 3 for EP) instead of 18? If not, how can I deal with this problem?
> Evidently, sander does not like zero mass regardless of the type.
Please see bugfix.12 at the Amber web site....dac
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Received on Tue Jun 15 2004 - 23:53:01 PDT
