[AMBER] question of mm_pbsa

From: 廖青华 <fantastic_0919.yahoo.com.cn>
Date: Fri, 10 Jul 2009 02:49:40 +0100

Hi amber users,

When I used mm_pbsa of amber10 to calculate the binding energy, everything went correctly, but finally I couldn't get the file of statistics.out. When I check the log file, I found that there were some warnings when reading the complex_all.out file, just like this:

    WARNING: Missing PB for PB in 0 -> Taken from -1
    WARNING: Missing PBCAV for PB in 0 -> Taken from -1
    WARNING: Missing PBDIS for PB in 0 -> Taken from -1
    WARNING: Missing SURF for MS in 0 -> Taken from -1
    WARNING: Missing PB for PB in 1 -> Taken from 0
    WARNING: Missing PBCAV for PB in 1 -> Taken from 0
    WARNING: Missing PBDIS for PB in 1 -> Taken from 0
    WARNING: Missing SURF for MS in 1 -> Taken from 0
    WARNING: Missing PBCAV for PB in 96 -> Taken from 95
    WARNING: Missing PBDIS for PB in 96 -> Taken from 95
    WARNING: Missing SURF for MS in 96 -> Taken from 95

 The attachment files are input and output files for you to check. Does anybody know the reasons for this situation and the solutions?
Any resonse will be highly appreciated!

Qinghua Liao
fantastic_0919.yahoo.com.cn or fantasticqhl.yahoo.com


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Received on Fri Jul 10 2009 - 01:07:45 PDT
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