Dear Amber Team,
I have created complex, receptor, ligand prmtop files using ante-mmpbsa.py
program via solvated complex topology file.
The ligand parameter was generated using antechamber of amber18 package.
==================================================
ante-MMPBSA.py -p xxxxx.prm.top -c complex.prm.top -r receptor.prm.top -l
ligand.prm.top -s :Na+,WAT -n :1
==================================================
All the complex, receptor, ligand prmtop files generated without any error
using above command.
The input file for MMPBSA Calculation
==================================================
Input file for running PBSA
&general
startframe=1, endframe=50, verbose=1, strip_mask=":Na+,WAT",
keep_files=0,
entropy=1,
/
&pb
istrng=0.100, radiopt=0,
/
=========================================================
while calculating MMPBSA I got the following error
File "/xxxxx/amber18/bin/MMPBSA.py.MPI", line 98, in <module>
app.loadcheck_prmtops()
File "/xxxxx/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py",
line 611, in loadcheck_prmtops
self.normal_system.CheckConsistency()
File
"/xxxxx/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py",
line 932, in CheckConsistency
(i + 1))
*PrmtopError: Inconsistent charge definition for atom 1!*
Error occured on rank 2.
Exiting. All files have been retained.
Any suggestion regarding this error.
Thanks in advance.
--
----
Dheeraj Chitara
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Received on Sun Apr 05 2020 - 10:30:03 PDT
