Dear all
I'm trying to run constant pH simulation with pmemd.cuda in Amber16 but I
get
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?
thanks
Jacopo
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Received on Thu Mar 08 2018 - 08:00:02 PST
