AMBER Archive (2009)
Subject: [AMBER] R.E.D. resp error
From: s. Bill (s_bill36_at_yahoo.co.uk)
Date: Thu Nov 12 2009 - 14:23:31 CST
I am trying to calculate the atomic charge of one ligand using R.E.D. resp program. I have optimized my molecule using
#P HF/6-31G* Opt=Tight GFInput GFPrint SCF(Conver=8) Test
BUT I FREEZED some atoms during my optimization.
When I tried to use R.E.D. it gave me error "Invalid optimization output"
How can I treat this problem?
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