Dear Marko,
Could you please provide an example of a RESP input with this problem?
You can find many examples of RESP inputs in R.E.DD.B. for comparison:
For each X-Y (X: W or F & X: integer) project, you can find one or two
RESP inputs so far at the following web link:
http://q4md-forcefieldtools.org/REDDB/projects/X-Y/input1.in
http://q4md-forcefieldtools.org/REDDB/projects/X-Y/input2.in if available
See for instance the "W-69" project with more than 8 (conformations +
orientations):
http://q4md-forcefieldtools.org/REDDB/projects/W-69/input1.in
See the section related to inter-structure charge equivalencing defined at:
http://q4md-forcefieldtools.org/RED/resp/#inp9
or see the "F-7" project with intra and/or inter-molecular charge restraints:
http://q4md-forcefieldtools.org/REDDB/projects/F-7/input1.in
defined in sections:
http://q4md-forcefieldtools.org/RED/resp/#inp7 &
http://q4md-forcefieldtools.org/RED/resp/#inp8
regards, Francois
> maybe I found some bug in respgen...and I think it's nice that you
> know about it too...
>
> In the AMBER-Tools if one uses respgen and restrained charge groups
> in an inputfile to generate as output an inputfile for the
> RESP-program.
> And there are x times 8 atoms in this group, it will write out the
> correct format, but with an additional empty line trailing...
> see http://q4md-forcefieldtools.org/RED/resp/ at section for 7th &
> 7.1th and 8th areas...for the needed format...
> Also if the record has not ended there...and as one can expect, it
> confuses RESP, but one gets still charges out, but they are
> completely not reliable.
>
> I think the reason are the following code lines:
>
> if(count >= 8) {
> count = 0;
> fprintf(fpout, "\n");
> }
>
> they are identical for ambertools1.5 (lines 367-370) and
> ambertools12 (lines 394-397)...so if this could be fixed for
> everybody, would be great...
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Received on Fri May 04 2012 - 01:30:03 PDT
