Hi Volodymyr,
So dsum_tol of 10-6 improves things here but I am shocked at how bad the
energy conservation is here. Was this system properly equilibrated? Is the
density good for the starting coordinates. I know 2fs time step can
sometimes affect energy conservation but it generally isn't that bad.
All the best
Ross
> -----Original Message-----
> From: owner-amber-developers.scripps.edu [mailto:owner-amber-
> developers.scripps.edu] On Behalf Of Volodymyr Babin
> Sent: Monday, September 08, 2008 10:48 AM
> To: amber-developers.scripps.edu
> Subject: amber-developers: dsum_tol and shake tolerance on energy
> conservation (another example)
>
> Dear All,
>
> please see another example that might be of interest
> (ethanol using gaff) attached.
>
> With kind regards,
> Volodymyr
Received on Thu Sep 11 2008 - 08:41:08 PDT
