Dear Amber users,
I am trying to calculate the interaction energy
between urea and water using mmpsa. I have extracted the coordinates for the
last 5ns simulation using extract_coordins.mmpbsa. While calculating the
binding energy using binding_energy.mmpbsa I getting the following
error.(even I varied the scale fro 0.1 to 3) but i am getting the same
error. Can someone help?
The error is
Use of uninitialized value $inp in concatenation (.) or string at
/usr/local/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
Use of uninitialized value $inp in concatenation (.) or string at
/usr/local/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
Use of uninitialized value $inp in concatenation (.) or string at
/usr/local/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
/usr/local/amber11/bin/sander -O -i pbsa_com.in -o pbsa_com.1.out -c
./snapshot_com.crd.1 -p ./com.top not successful
For details see:
http://ambermd.org/Questions/mm_pbsa.html#pbsa_command_not_successful
--
R.Dhilip kumar
Computational Biophysics Lab
Department of Biotechnology
IIT Madras
Chennai-600036
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Received on Mon May 23 2011 - 04:30:02 PDT
