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AMBER Archive (2003)Subject: mm-pbsa problem & possible solution
From: Thomas Steinbrecher (thomas.steinbrecher_at_physchem.uni-freiburg.de)
Dear AMBER users,
We have used the MM-PBSA script to process AMBER7
ATOM 4136 CB GLN 253 -2.782-100.885 86.358
where the x and y coordinate columns are separated by a
After some error hunting we presume the problem lies in
$line =~ /(ATOM +|HETATM +)(\d+ +)(\S+)( +)(\S+)(
because it expects the coordinate columns to be seperated
We think that changing the line to:
$line =~ /(ATOM +|HETATM +)(\d+ +)(\S+)( +)(\S+)(
solves the problem.
Has anybody experienced the same problem with MM_PBSA runs?
Kind Regards,
Thomas Steinbrecher
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