AMBER Archive (2008)

Subject: AMBER: MM-PBSA calculation problem

From: Wei Huang (whuang_at_cct.lsu.edu)
Date: Mon Jun 30 2008 - 11:41:16 CDT

Dear AMBER group,

I am practicing on MM-PBSA calculation using AMBER10 following the AMBER
ADVANCED TUTORIALS-TUTORIAL 3: MM-PBSA.
http://amber.scripps.edu/tutorials/advanced/tutorial3/index.htm

I got the following error message when I was at step 3
($AMBERHOME/exe/mm_pbsa.pl binding_energy.mmpbsa > binding_energy.log):
No data for 0+0 PB ELRAELE 0
Attachment is the log file of this step.

Then I tried to run $AMBERHOME/exe/mm_pbsa_statistics.pl calc_delta 1
calc_decomp 0 snapshot_statistics.in > test.log. But I get the message
"calc_decomp not opened". And the log file shows:
=>> Values of global variables
    TEMP = 300
    R = 8.314
    gammaP = 0.00542
    betaP = 0.92
    gammaG = 0.0072
    betaG = 0
=>> Reading input

I found nothing refers to "calc_decomp not opened" in the archive.
Could some one help me figure our what my problem is? Any hint is highly
appreciated. Thanks!

Best,
Wei


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