Hello everyone,
I am trying to calculate the binding energy using MMPBSA.py (Amber12). I
have a trimer structure with serine bound at the active site between two
chains. I made the complex.prm and complex.crd file using ff99SB forcefield
(as the ligand is also a peptide) and did simulation for 5 ns.
Later with tleap again I made complex.prm. receptor.prm and lig.prm, with
striped off WAT and NA and sublected to MMPBSA calculation.
I am getting the error "**** glibc detected
***.....amber12/bin/mmpbsa_py_energy: malloc(): memory corruption:
0x00000000027075e0 ****"
*CalcError: ....amber12/bin/mmpbsa_py_energy failed with prmtop
lig_tleap.prm!*
This is the mmpbsa.in file I am using
Input file for running PB and GB in serial
&general
startframe=249, endframe=250, keep_files=2, strip_mask=":WAT:NA"
/
&pb
istrng=0.100, exdi=80.0, indi=1.0,
/
Thanks in advance
--
--
SUNITA GUPTA
PhD Scholar
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Received on Thu Mar 31 2016 - 23:30:03 PDT
