question on pairinteraction

From: Longzhu Shen (
Date: Sun Feb 26 2006 - 12:03:52 CST

Dear All,

I am trying to calculate the interaction energy with namd. But it returned the
following errors:
FATAL ERROR: Setting parameter pairinteraction from script failed!

The partial configuration file is:

langevinPiston on
run 100000 ;#
output ${export}/equil_Pr

constraintScaling 0
Pair Interaction parameters
pairinteraction on
pairinteractionfile pair_ref.pdb
pairinteractioncol B
pairinteractiongroup1 1
pairinteractiongroup2 2
run 500000 ;#
output ${export}/equil

I was wondering how to tackle this problem. Your kind help would be highly


Longzhu Shen

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