Dear Marko,
This problem is known & was discussed some time ago. My understand is
that this was corrected in the last version of the AmberTools: which
version of the AmberTools do you use?
- If nmol = 1 one should NOT jump a line before the definition of an
intra-molecular charge constraint
- If nmol > 1 one has to jump a line before the definition of an
intra- or inter-molecular charge constraint
See
http://q4md-forcefieldtools.org/RED/resp/
http://q4md-forcefieldtools.org/RED/resp/#inp6
We have updated the RESP manual & added:
*blank to end only if the number of structure(s) "nmol" is different from 1
You can use the R.E.D. III.x and/or R.E.D. Server/R.E.D. IV: this
problem is well handled...
regards, Francois
> 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 Tue Jun 12 2012 - 00:00:02 PDT
