From: Gurunath Katagi (gurukatagi_at_gmail.com)
Date: Sat Nov 06 2010 - 02:41:31 CDT
I am doing a simulation of protein with Gluatathione attached to it.The
topology file for the Glutathione has been prepared according to the
tutorial (TOPOLOGY FILE TUTORIAL) using CHARMM force fields
(top_all27_prot_lipid_gsh.rtf with CMAP corrections)
(in the tutorial, the topology file and parameter for the protein is without
the CMAP corrections)
There are no errors while creating the psf file.But, when i run the
simulation, i getting a error like :
Info: SUMMARY OF PARAMETERS:
Info: 438 BONDS
Info: 1106 ANGLES
Info: 1694 DIHEDRAL
Info: 119 IMPROPER
Info: 12 CROSSTERM
Info: 282 VDW
Info: 0 VDW_PAIRS
FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR CC NH1 CT1 C NH1 CT1
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR CC NH1 CT1 C
NH1 CT1 C NH1
But, when i tried without the GGL residue (gamma-glutamic acid), its running
fine ..i.e whenever i include this GGL residue, it is giving this error
(either individually or along with protein).
So, what all the modifications i have to do on the topology and parameter
file or do i need to parameterize the GGL residue completely, in order to
include the CROSSTERMS ..
I have attached the pdb , topology and parameter file that i have used.
Can anybody look into this and reply ...?
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