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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Received on Mon Mar 06 2017 - 22:30:02 PST
