Dear AMBERI have still a problem with the extrapoint.In my LIG.mol2 I called the extrapoint as following: 16 EP -5.9720 0.4190 0.6080 EP 1 LIG -0.046045
I fired up tleap and typed:source leaprc.gaffsource leaprc.ff02polEP.r1 set default PBRadii mbondi2LIG = loadmol2 LIG.mol2saveoff LIG LIG.libloadamberparams LIG.frcmodCOM = loadpdb COMbase.pdb
it gives me the following error:Loading PDB file: ./1GXZbase.pdb total atoms in file: 4190 Leap added 565 missing atoms according to residue templates: 565 unknown element
All of these unknown elements are returned to EP.How should I define EP?Some helpers told me ff92EP force field has defined EP element.So, what I missed?Any comment would be highly appreciated.Thanks in advance;W. Falk
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Received on Sat May 29 2010 - 14:00:03 PDT
