Re: [AMBER] constant pH simulations pemed.cuda

From: Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>
Date: Thu, 8 Mar 2018 15:48:02 +0000

Hello Jacopo,


Could you please copy here your ph.cpin file?


Regards,


Vinícius Wilian D Cruzeiro

PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States

Voice: +1(352)846-1633

________________________________
From: Jacopo Sgrignani <sgrigna.gmail.com>
Sent: Thursday, March 8, 2018 10:45:53 AM
To: AMBER Mailing List
Subject: [AMBER] constant pH simulations pemed.cuda

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 - 08:00:03 PST