Hello,
today I've observed a strange behavior while using resp:
1. If one uses an input file with intra molecular group charge constraints, the constraints are completely ignored.
2. Using the same input with same intra molecular group charge constraints, but for multiple molecule fit's -> it magically works fine!
Of course there is a difference then, the atom lines get followed by a blank line and then by charge-equivalencing input lines...but how should this matter?
I have no Idea what the problem is, but according to the AMBER manual's and
http://q4md-forcefieldtools.org/RED/resp/ there should be none.
But it still works for single molecules; if one keeps track of the blank lines after the molecule's atom entries and removes the one between the atom lines and the intra molecular constraints, it will work...but thats never described in the manual and respgen will not consider that either...I've just found that out by modifing the input by hand...
e.g.
that:
.
.
.
1 0
1 0
2 -0.120
1 1 1 2
should be modified to this:
.
.
.
1 0
1 0
2 -0.120
1 1 1 2
Is this behavior of respgen and resp correct?
regards
Marko
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Received on Mon Jun 11 2012 - 12:00:02 PDT
