On Sun, Nov 20, 2011, jun kit wrote:
> So, you mean I should derive the charge of the individual amine molecule
> and phenol molecule independently? After that using TER card at pdb for
> them individually too because they are not bonded?
Yes....dac
>
> Second, for the LIG, take just *one* residue (of each chemical type) and
> give it to antechamber; then load the library and frcmod files you get
> into LEaP, finally using loadPdb to read in an edited version of your pdb
> file. (Editing: make the water atoms and residues have proper names; put
> a TER card between each individual molecule.)
>
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Received on Mon Nov 21 2011 - 09:00:03 PST
