Jason:
Sorry, I forgot to attached cpin file (see attached). Also, I am using
AmberTools 1.4 (did not want to upgrade to 1.5 yet, but I will if there is
an immediate benefit for this work).
Thanks,
John
-----Original Message-----
From: Jason Swails [mailto:jason.swails.gmail.com]
Sent: Saturday, April 23, 2011 7:12 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Problems with constant pH calc Amber 11
On Sat, Apr 23, 2011 at 3:22 PM, John Khan <johnkhan.verizon.net> wrote:
> I have been unsuccessful at setting up constant pH calculations with my
> protein. I am using Amber 11. I would greatly appreciate assistance
with
> the following:
>
> 1) Review the steps below and let me know if my setup is OK (not sure
> whether all steps are necessary),
>
> 2) I am currently encountering the following error when attempting
to
> perform STEP 5:
>
> At line 1359 of file _mdread.f (unit = 18, file = 'cpin_1')
>
> Fortran runtime error: Cannot match namelist object name 'residue:
>
This looks like a problem with your cpin file.
>
>
>
> The cpin_1 file is attached. I am hoping to resolve these issues so
> that I can live to see another sunrise.
>
I think you forgot to attach it.
Also, are you using AmberTools 1.5 or AmberTools1.4? AmberTools 1.5 uses
cpinutil.py instead of cpinutil.pl...
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat Apr 23 2011 - 17:00:03 PDT
