Abhishek,
> Hi I have created the box at last. But I can't
> save the parameter as prmtop and inpcrd. For DMF its showing bond
> C-H1 not found ( the problem is H1 in C=O). I checked ff99..dat and
> I assigned atom type for DMF according to that in script.ff . plz
> help ME.\
Yes, you need to find an atom type for this alhehyde proton. Here you
have several choices.
1) You use antechamber to generate gaff atom types & the frcmod file
(if required), or
2) You use the HA atom type (capital letter) for this alhehyde proton
(C-HA bond), and you create FF parameters by analogy to CA-HA.
3) You create a new atom type HX for this alhehyde proton, and you
create the missing FF parameters involving HX by analogy to HA.
regards, Francois
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Received on Thu Sep 17 2009 - 00:30:02 PDT
