GROMACS development

02/14/2007

10:09 PM GROMACS Bug #132: Threshold for triggering "Large VCM" warnings arbitrary.

Hi Erik,
I'll see what I can come up with and get back to you in a few days. I think the equation for the kinetic
...

09:14 PM GROMACS Bug #132 (Closed): Threshold for triggering "Large VCM" warnings arbitrary.

The code in mdlib/vcm.c appears to compare the kinetic energy against an arbitrary threshold of 1 (I'm
not certain w...

01/06/2007

12:55 AM GROMACS Bug #124 (Closed): Distribution of instantaneous kinetic temperature generated by Nose-Hoover appears to be incorrect

Hey guys!
Brief description: I compared all of the thermostats in gromacs 3.3.1 on a 500-particle LJ system to see
...