AMBER Archive (2006)

Subject: AMBER: Building Library

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Thu Nov 09 2006 - 10:52:08 CST

Hello

I have spent a couple of hours attempting to make a "file.lib" using
xleap. I open my modified heme group into xleap, write in "type" and
"charges" and then "Check Table" it says "no mistakes". Then when I try
to save it by "saveoff Hb Hb.lib" I get the response "./Hb.lib is not a
valid database" . What does this mean? I have 117 atoms with amber types
(upper case) marked in and gaff types (lower case) marked in along with
some that I am creating.

Can someone let me know what I am doing incorrect?

 

Cheers, Steve

 

 

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