I just went back to the residue level.
I made a small graphite with 4 ring including 16 atoms(4-1.pdb)
And I was able to have prepi and frcmod file after
-----------
antechamber -fi mol2 -fo prepi -i 4c.mol2 -o 4c.prepi -j both -c bcc -rn GRP
parmchk -i 4c.prepi -o 4c.frcmod -f prepc
------------
With XtalUtilities, I have a bigger graphite structure 44.pdb by
------------------------------------
PropPDB -p 4-1.pdb -o 44.pdb -X 2.461 -Y 2.842 -Z 6.708 -a 90 -b 90 -g
90 -ix 4 -iy 4 -iz 1
--------------------------------------------
But after running leap, I got many missing parameter error than were
not generated parmchk.
Could you help me how to fix this problem?
Thank you.
Bongkeun Kim
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/download attachment: 4-1.pdb
- application/download attachment: 44.pdb
Received on Wed Oct 20 2010 - 16:00:04 PDT
