VMD-L Mailing List
From: Thomas Albers (talbers_at_binghamton.edu)
Date: Sat Jul 27 2013 - 16:37:19 CDT
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Hello!
There seems to be a problem when autoionize is used to add ions to a
system in which the "long atomtypes" from the CGenFF forcefield
appear.
When it reads in such a .psf file it calculates the initial charge as
non-integer, and then it throws an error message. Can anyone suggest
a workaround?
Regards,
Thomas
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