Hello All
I am doing nmode entropy calculation using MMPBSA.py module of protein-DNA complex.
I have calculated enthalpy from same trajectory and using same topology of
complex, receptor and ligand successfully but when I am doing entropy
calculation it is showing error
Line minimizer aborted: rounding error
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
Line minimizer aborted: step at lower bound
I have already checked in amber mailing list regarding this error and according
to suggestion also checked the intermediate trajectory
(_MMPBSA_complex.mdcrd,_MMPBSA_receptor.mdcrd and _MMPBSA_ligand.mdcrd) and all
thses are fine.
I am not getting reason behind error so can anyone please suggest me how to
resolve this error.
With regards
Sangita Kachhap
SRF
BIC,IMTECH
CHANDIGARH
______________________________________________________________________
सूक्ष्मजीव प्रौद्योगिकी संस्थान (वैज्ञानिक औद्योगिक अनुसंधान परिषद)
Institute of Microbial Technology (A CONSTITUENT ESTABLISHMENT OF CSIR)
सैक्टर 39 ए, चण्डीगढ़ / Sector 39-A, Chandigarh
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Received on Tue Jul 02 2013 - 23:00:02 PDT
