Hi,
Using the -a input option for respgen in AmberTools to define charge groups:
you must remove the blank line before the charge groups in the generated
.respin1 or .respin2 file or the charge group definitions are ineffective.
Could the prepgen matter I mentioned yesterday and this respgen one be
placed on a bug list?
Ta,
John.
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Received on Sun Aug 03 2008 - 06:07:59 PDT
