Hello Francois, thank you for your reply.
I'm using AmberTools 1.5 from Amber11, haven't tried AmberTools12 yet for this case.
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...
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.
Of course, I know, there is no guarantee that those tools work correctly for every case anyway ;)
Cheers
Marko
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Received on Tue Jun 12 2012 - 13:30:03 PDT
