interaction-energy

From: balaji nagarajan (balajisethu_at_gmail.com)
Date: Wed Aug 18 2010 - 05:15:03 CDT

• Next message: Ýhsan Ömür Akdað: "zeroMomentum for SMD"
• Previous message: Kwee Hong: "Re: problem at maintaining geometry coordinate"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear namd users !

I have tried calculating the
interaction energy between the lipid bilayer and
a peptide. ( peptide inside a lipid bilayer )

when i used the namdenergy.tcl

and gave the following in the tkconsole of vmd after loading all the needed
files
set sel1 [atomselect top "protein"]
set sel2 [atomselect top "lipid"]

namdenergy -dihe|-nonb -sel $sel1 -self 2 -ofile "respro.dat"

it gave the error

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR C NH1 CT2
C NH1 CT2 C NH1

Charm++ fatal error:
FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR C NH1 CT2 C NH1
CT2 C NH1

how to solve this

thanks in advance

regards
balaji

-- 
N.Balaji
Research Student
CAS in Crystallography &
Bio Physics
University of Madras
Chennai 600 025

• Next message: Ýhsan Ömür Akdað: "zeroMomentum for SMD"
• Previous message: Kwee Hong: "Re: problem at maintaining geometry coordinate"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:25 CST