Hi All,
I am trying to create my system using tleap, but I am an errors regarding a magnesium ion.
When in the PDB file it is called
HETATM 2123 Mg+ Mg+ A 502 45.408 19.600 12.379 1.00 5.17 MG
tleap recognizes it correctly, but when it comes time to output a prmtop and crd file it says it does not have parameters for this.
For atom: .R<Mg+ 317>.A<Mg+ 1> Could not find type: Mg+
If I rename the atom or residue name to any of the following, MG, MG2 etc.
leap does either not recognize the unit, or it adds a missing heavy atom.
In the top of my tleap script I am sourcing these files
source leaprc.ff10
loadAmberParams frcmod.tip4pew
loadAmberParams frcmod.ionsjc_tip4pew
Any suggestions?
Best regards,
Jesper
---
Jesper Sørensen, Ph.D.
Postdoctoral Researcher, Amarolab
Department of Chemistry and Biochemistry
University of California, San Diego
9500 Gilman Drive
La Jolla, CA 92093-0365
http://amarolab.ucsd.edu
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Received on Wed Jan 18 2012 - 08:30:03 PST
