Ok, I will try that. Thanks for the advice!
And by the way, do you know why a length of 256 was chosen for
restraintmask? Was there a reason for that, or just random choice? I ask
just to make sure I don't break anything else, but of course, I will run
some test to make sure things stay reasonable.
Thanks!
On Mon, Apr 20, 2020 at 4:55 PM David A Case <david.case.rutgers.edu> wrote:
> On Mon, Apr 20, 2020, Ignacio General wrote:
> >
> >I need to do some MD runs with pmemd.cuda, restraining the position of
> >several hundred atoms. The problem is that they are not sequential, so
> that
> >I can't use ranges of values, but have to list them individually. ntr=1
> >with restraintmask only allows 256 characters,
>
> It's certainly worth a try to just edit mdin_ctrl_dat.F90 (in
> $AMBERHOME/src/pmemd/src), and change the size of restrainmask to
> something like 3000, or whatever you need. You will also need to
> edit findmask.F90, and change BUFLEN to the same value.
>
> You clearly would need to run some tests to make sure nothing bad is
> happening.
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 20 2020 - 14:00:02 PDT
