Dear Mannan,
> I have loaded MG.off. Though tleap recognised the MG.off, It gives error.
>
> source leaprc.ff94
> loadamberparams gaff.dat
> loadoff MG.off
>
> I am getting the following error,
>
> Loading library: ./MG.off
> Leap added 2417 missing atoms according to residue templates:
> 2 Heavy
> 2415 H / lone pairs
> Checking Unit.
> WARNING: The unperturbed charge of the unit: -1.000000 is not zero.
> -- ignoring the warning.
>
> Building topology.
> Building atom parameters.
> For atom: .R<MG 301>.A<MG 1> Could not find type: MG
> Parameter file was not saved.
Check if you have van der Waals parameters for this MG atom in
parm94.dat and/or your frcmod file. I guess these parameters are
missing...
Why do you use this "old' parm94.dat ? More recent versions are available now.
regards, Francois
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Received on Mon Jul 27 2009 - 01:08:10 PDT
