AMBER Archive (2003)

Subject: AMBER: PARMSET problem

From: Yichen Cao (ycao0_at_uky.edu)
Date: Wed Aug 20 2003 - 12:07:29 CDT

Dear Amber users:

I got a problem when I created the .top and .crd files for 1,9 decadiene molecule. I assigned the 'CM' to carbon atom of the C=C double bond and 'HC' for all the hydrogens in the molecule. However when I tried to generate .top and .crd files, the xleap reported that it could not find the 'bond' and 'angle' parameters for CM-HC, CM-CM-HC, CT-CM-HC, etc. My questions are:

1. Did I assign the atom type wrong to the Carbon and hydrogen atoms?
2. What PARAMSETS should I use for 1,9-decadiene?

Thanks,
Yichen

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu