[gmx-users] MD exit condition
ericsmoll at gmail.com
Thu Aug 28 15:32:35 CEST 2014
Hello Gromacs users,
I am using Gromacs 4.6.5
Is there a way to set an exit condition during a simulation? I am
interested in terminating dynamics when two groups are separated by a
If it is not possible to set an exit condition, I suspect I can post
process the trajectory with trjconv using the -exec flag and/or the -trunc
1.) The manual states that the -exec flag will "Execute a command for every
output frame with the frame number as argument." What kinds of commands I
can pass to this flag?
2.) If the "-exec" is not useful, I plan to analyse the the output of
g_dist to find the the time "t" when two groups exceed my distance
criterion and run "trjconv -trunc t" to crop the trajectory appropriately.
Is there a better way?
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