Hi
The error message says that your cpin file has a bad variable defined,
"residue:"
Can you check on that ?
We need to see your cpin and mdin files before we can help you with this.
adrian
On 3/7/17 1:05 AM, EGIDEA PUTI DEVINA wrote:
> Hi,
> I'm trying to run explicit solvent cphmd based on tutorial from
> http://jswails.wikidot.com/explicit-solvent-constant-ph-md
> But I did some changes in file* tleap.in <http://tleap.in>* because my
> protein needs additional ion force field params.
>
> I also did changes for *cpinutil.py *because I want to titrate some base
> residues, so I added residues in -resnames.
> I used this following command for
> *cpinutil.py*
>
> cpinutil.py -p ppd2.solv10.parm7 -igb 2 -o ppd2.solv10.cpin -op
> ppd2.solv10.modO.parm7 -resnames AS4 GL4 HIP LYS TYR CYS
>
> and it successfully gave the ppd2.solv0.cpin and ppd2.solv0.modO.parm7.
>
> then I continued minimization, heating, and equilibration steps just
> like the tutorial.
>
> but when I ran the production step, appears an error like this:
>
> At line 164 of file constantph.F90 (unit = 23, file = 'top/ppd2.solv10.cpin')
> Fortran runtime error: Cannot match namelist object name 'residue:
>
> Can you help me to solve this problems?
>
> Thankyou.
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Tue Mar 07 2017 - 05:30:03 PST
