Hello,
in PBSA's pb_read, lines 1037, 1038, there is an inconsistency between
the printed information and the value actually used:
'PB Warning in pb_read(): cavity_surften=0.0378 is optimized
for inp=2 &
& and should not be used with inp=1. It has been reset to
0.04356.'
cavity_surften = 0.0072d0
I want to use this opportunity for asking if the Amber developers ever
considered placing the AmberTools code repository on GitHub or Bitbucket
in order to support the involvement of the community.
It would tremendously facilitate debugging and reporting, and motivates
to contribute. When used to the concept of code comments, issue
reporting, and pull requests, it is a bit annoying to go back to far
less efficient methods.. :-)
Best regards,
Jan-Philip
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Received on Tue Apr 30 2013 - 06:30:04 PDT
