[gmx-users] Strong egative energy drift (losing energy) in explicit water AMBER protein simulation [SOLVED]
devicerandom at gmail.com
Fri Jun 15 15:47:49 CEST 2012
On 15/06/12 13:02, Justin A. Lemkul wrote:
> In the existing code for version 4.5.5, it seems the "Andersen" keyword
> is accepted but there is no mention of its use in update.c or
> coupling.c, suggesting to me that it's a ghost parameter that does
> nothing. There should be some indication in the .log file that there
> might be a problem and/or problems with the temperature should be apparent.
Apparently, logs said nothing. Do you want to give it a read if you can
find something odd?
Massimo Sandal, Ph.D.
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