[AMBER] constant pH simulations pemed.cuda

From: Jacopo Sgrignani <sgrigna.gmail.com>
Date: Thu, 8 Mar 2018 16:45:53 +0100

Dear all

I'm trying to run constant pH simulation with pmemd.cuda in Amber16 but I

this error:

At line 164 of file constantph.F90 (unit = 23, file = 'ph.cpin')

Fortran runtime error: Cannot match namelist object name 'residue:

Reading other messages I understood that is due to a limit on the number of
aminoacids that

can be titrated.

Changing the limit in the dynph.h I was able to run the calculation with
sander but not with pmemd.cuda.

Could you give me some advice?


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Received on Thu Mar 08 2018 - 08:00:02 PST
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