[gmx-users] CNT ROTATION
Dr. Vitaly Chaban
vvchaban at gmail.com
Fri May 30 13:01:22 CEST 2014
it is better to avoid rotation at this initial stage. if you
experience certain features in your finals PMFs which you cannot
explain, you will always be unsure where they arrive from. this hurts
Dr. Vitaly V. Chaban
On Thu, May 29, 2014 at 9:41 PM, ANDRES ADOLFO ORTEGA GUERRERO
<andres.ortega at correounivalle.edu.co> wrote:
> Should i try instead different pull MD(changing the pbcatom, CNT's COM,
> velocity,force) , in order to get new configuration for an umbrella
> sampling simulation and a PMF in z Axis calculation, until i´ll get no
> rotation in the CNT?
> or can i used this MD, to get the configuration for the Umbrella Sampling??
> Thank you for your help and patience
> Andrés Ortega
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