Dear all,
After have run an QM/MM dynamics with a restraint, I realized too late that
the frequency to print out the restraint was set to every 50 steps
"&wt
type='DUMPFREQ', istep1=50,
&end
"
However, I want AMBER to get the values at each time step.
Since, it is a QM/MM dynamics is quite expensive and it is still running,
I do not want to stop it.
So, I wonder if you know how to get values of restraints from the outputs
without stopping the dynamics? Thanks in advance.
Cheers,
Manuele
--
*Emanuele Falbo*
PhD student
Penfold group
School of Natural and Environmental Sciences
Bedson Building, Newcastle University
Newcastle upon Tyne, NE1 7RU
w: http://tompenfoldresearch.weebly.com/
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Received on Wed Jul 17 2019 - 02:30:02 PDT
