From: Dong Luo (us917_at_yahoo.com)
Date: Tue Oct 15 2013 - 11:50:45 CDT
For what I know, there is no such an option in NAMD for that purpose. You may have to run some benchmark simulations first to have an estimation of the time needed. Then give a good number of running steps in configuration file.
On Tuesday, October 15, 2013 12:34 PM, Xingcheng Lin <linxingcheng50311_at_gmail.com> wrote:
After some periods of simulation with Gromacs previously, I have now tried to use NAMD as a new user.
Is there any flag or plugin in NAMD similar as -maxh in Gromacs? In another way, any way to specify the maximum time for doing simulation in one run, regardless of how many time steps set up in the configuration file?
This function may be useful for cluster simulation. There I can finish the run before the Walltime limit to avoid a sudden crash of simulation. Further, I can perform some other scripts at the end of each cycle of simulation.
I hope it is clear,
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