C NH1 C minimization error

From: Sourmaidou, Damiani (d.sourmaidou_at_Cranfield.ac.uk)
Date: Thu Jan 17 2008 - 06:43:18 CST

Dear All,

 

I am trying to follow the example shown in the following link:

 

http://mccammon.ucsd.edu/~rlaw/ctbp_workshop_rlaw.htm <http://mccammon.ucsd.edu/~rlaw/ctbp_workshop_rlaw.htm>

 

The problem is that when I try to perform minimization, I get the error message: "Unable to find angle parameters for C NH1 C".

 

I found out from this link

 

http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/ <http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/>

 

that there is a known issue with the solvate package version 1.1. I am using version 1.2 and I also tried version 1.1.1 of the package which should work OK with the latest versions of NAMD and VMD. However, I still get the same error message. Are there any ideas? I am not sure if a "C NH1 C" exists in the molecule to start with. Is it possible to edit the input files and either remove or convert to remarks the lines that refer to "C NH1 C"?

 

Any help will be greatly appreciated.

 

Thank you in advance,

 

Damiani

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