Dear amber users,
I have successfully calculated entropy using Quasi Harmonic BUT using same files I am getting error in N-mode
Input file for running entropy calculations using NMode
&general
endframe=2000, verbose=1,netcdf=1,
/
&gb
igb=2, qm_theory = 'PM3', saltcon=0.100
/
&nmode
nmendframe=5,
nminterval=2, nmode_istrng=0.1,
/
Error
/hpctmp/a0068362/amber12/bin/cpptraj: /app1/common/Compiler/gnu/gcc-4.7.2/lib64/libstdc++.so.6: no version information available (required by /hpctmp/a0068362/amber12/bin/cpptraj)
Line minimizer aborted: step at upper bound 0.087707226
Line minimizer aborted: step at upper bound 0.060636546
Line minimizer aborted: step at upper bound 0.001947199
Line minimizer aborted: step at upper bound 0.0034249663
Line minimizer aborted: step at upper bound 0.00020112081
Line minimizer aborted: step at upper bound 0.0015247798
Line minimizer aborted: step at upper bound 0.0075415201
Line minimizer aborted: step at upper bound 0.015369098
Line minimizer aborted: step at upper bound 0.00027678326
Line minimizer aborted: step at upper bound 0.0090360341
Line minimizer aborted: step at upper bound 0.0017591125
CalcError: /hpctmp/a0068362/amber12/bin/mmpbsa_py_nabnmode failed with prmtop complex.prmtop!
Also can someone guide me regarding the choice between N-mode and Quasi Harmonic. Which one of them is a better choice to calculate entropy considering accuracy and also time
Thanks and regards,
Nitin Sharma
Department of Pharmacy,Faculty of Science,National University of Singapore,block S7, Level 2, Singapore : sharmanitin.nus.edu.sg<mailto:sharmanitin.nus.edu.sg> ; http://www.linkedin.com/in/imsharmanitin
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Received on Wed Jan 08 2014 - 23:00:02 PST
