Dear Amber user,
I am trying to read the pdb back to leap and output prmtop and inpcrd after
the dynamic of solvation of chloroform box.
I read in leaprc.gaff; leaprc.ff03; loadOff by lib, load frcmod.chcl3, when
i loadpdb in and try to output inpcrd and prmtop, this is what i get.
Creating new UNIT for residue: CL3 sequence: 403
Created a new atom named: H1 within residue: .R<CL3 403>
Created a new atom named: C1 within residue: .R<CL3 403>
Created a new atom named: CL1 within residue: .R<CL3 403>
Created a new atom named: CL2 within residue: .R<CL3 403>
Created a new atom named: CL3 within residue: .R<CL3 403>
If I also load chcl3.in then i get this.
+Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
+---Tried to superimpose torsions for: *-H1-C1-*
+--- With Sp0 - Sp0
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
Any idea?
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Received on Fri May 20 2005 - 02:53:03 PDT
