Dear Amber users,
I had earlier used amber10 earlier and had installed the MMPBSA.py script
for doing free energy calculations in AmberTools 1.2.
Recently I have installed AmberTools 1.5 for using amber11.
But strangely the files necessary for performing MMPBSA calculations
(MMPBSA.py, utils.py, alamdcrd.py, and inputparse.py) are missing in the
folder /opt/amber11/bin. I could find the following python script instead
"ante-MMPBSA.py".
There were no error messages while installing either AmberTools 1.5 or
amber11. A few last line are given below for the installation.
Please help me troubleshoot why MMPBSA files are missing. Should I reinstall
AmberTools and amber ?
Thank you all.
AmberTool 1.5 installation
--------
mv AddToBox ChBox CheckMD PropPDB UnitCell /opt/amber11/bin
make[1]: Leaving directory `/opt/amber11/AmberTools/src/xtalutil/CPrograms'
(cd mmpbsa_py && make install)
make[1]: Entering directory `/opt/amber11/AmberTools/src/mmpbsa_py'
/bin/bash setup.sh
Using AmberTools' python
/opt/amber11/bin/nab -o mmpbsa_py_nabnmode mmpbsa_entropy.nab
/bin/mv mmpbsa_py_nabnmode /opt/amber11/bin
/opt/amber11/bin/nab -o mmpbsa_py_energy mmpbsa_energy.nab
/bin/mv mmpbsa_py_energy /opt/amber11/bin
make[1]: Leaving directory `/opt/amber11/AmberTools/src/mmpbsa_py'
Installation of AmberTools, version 1.5 serial is complete at Tue Aug 23
14:44:44 IST 2011.
---------------
--
With regards
Vaibhav A. Dixit
Ph.D. Scholar
Department of Medicinal Chemistry
Natl. Inst. Pharm. Edu. & Res. (NIPER)
Sector 67, Phase X, S.A.S. Nagar (Mohali)
Punjab -160 062 INDIA
Phone (Mobile): +919915214408
E-mail: vaibhavadixit.gmail.com
www.niper.nic.in
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Received on Tue Aug 23 2011 - 04:00:03 PDT
