On Mon, Oct 3, 2016 at 5:54 AM, Orion Shih <shih.orion.gmail.com> wrote:
> Dear Amber users,
>
> I'm running a const-pH calculations on a protein with ~100 titratable
> groups,
> from the previous discussions I know that I have to modified the TITR_RES_C
> (max residues)
> number in "dynph.h" in AmberTools/src/sander because 100 is higher than the
> default max number of titratable groups (=50).
> But I am not sure which part should I recompile after making the changes,
> only constantph.F90? What's the name I should use for the output
> executable?
>
> Thank you in advance for all your help,
>
You need to recompile all of sander. It's easiest just to recompile Amber
(in serial and parallel).
HTH,
Jason
--
Jason M. Swails
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Received on Mon Oct 03 2016 - 06:30:03 PDT
