On Wed, May 14, 2014, Valentina Romano wrote:
> I ran a minimization (2500 steps,restrained solute, and free solvent) till the RMS was lower than before:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 2500 -1.0766E+05 7.5114E-01 7.8713E+01 C6 3838
Look at the components of the energy at this step. Compare them to the
individual components of step "0" in your MD run. Report any differences.
What are your starting velocities? You have a temperature of 508K at step
2 of the MD run. And you already have potential energy that is 10,000
kcal/mol higher than in the minimization. You need to try to track down
where such difference are coming from.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 14 2014 - 08:30:03 PDT
