Dear Vinicius
here the file.
thanks
jacopo
2018-03-08 16:48 GMT+01:00 Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>:
> Hello Jacopo,
>
>
> Could you please copy here your ph.cpin file?
>
>
> Regards,
>
>
> VinÃcius 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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- application/octet-stream attachment: ph.cpin
Received on Thu Mar 08 2018 - 08:00:03 PST
