From: Cardenas, Alfredo E (alfredo_at_ices.utexas.edu)
Date: Mon May 25 2020 - 00:35:20 CDT
Hi,
I use certain TCL script in a NAMD conf file to evaluate certain colvars during the run. When certain values of the colvars are reached the simulation is kill. We need to save the coor, vel and xsc files at the timestep when the colvar condition is satisfied. To do that we use a very small restartfreq value and that evidently slows the simulation. I wonder if there is a way to trick NAMD, to change on the flight the END_OF_RUN or FILE_OUTPUT values so it could write those files when the colvars conditions are satisfied without the need to write restart files too often. If not, any other suggestion to do this will be appreciated. For example, there are ways to print out complete coor, vel and xsc in TCL scripts?
Thanks,
Alfredo
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