Dear Marko,
> I'm using AmberTools 1.5 from Amber11, haven't tried AmberTools12
> yet for this case.
So for sure this problem is known in the older versions of the AmberTools.
My understanding is that this has been corrected in AmberTools12. To
be checked however...
> And also thanks for your hint, now I understand what this means with
> the "blank's" on the resp-website, concerning the atom records and
> nmol=1 or nmol>1.
> Maybe one should note that for such cases explicitly...
this is why we have updated the RESP manual...
if you use R.E.D.III.x or R.E.D. Server/R.E.D. IV this is well handled...
> But what I do not understand is, that respgen is not able to handle
> this, espacially when I'm handing in the number of molecules.
use R.E.D.III.x or R.E.D. Server/R.E.D. IV... ;-)
> Of course, I know, there is no guarantee that those tools work
> correctly for every case anyway ;)
Well here I do not agree: RESP inputs are know by Amber developers and
RESP was published in 1993; the RESP inputs should be correctly
handled (just my personal opinion).
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 13 2012 - 00:30:02 PDT
