On Fri, Nov 11, 2016, Ignacio J. General wrote:
>
> I need to run a system with many ntr=1 restraints, but I remembered that
> there is a limit of 256 characters for the length of restrainmask.
> Searching the list about this, I found there is an old patch that was used
> to change that length from 80 to 256, basically by replacing all the "80"
> by "256" in the file src/sander/findmask.f
An alternative "solution" for situations where restraintmask becomes too
long is to use the "old" form of input, discussed in section 20.3 of the
Manual. This allows very complex sets of atoms or residues to be chosen,
and even different sets of restraints with different weights.
That said, it's probably pretty simple to increase the maximum string length,
and recompile. As always, run short simulations with pmemd.cuda and compare
with a CPU run.
....dac
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Received on Fri Nov 11 2016 - 17:30:03 PST
