AMBER Archive (2006)

Subject: RE: AMBER: antechamber for a database of organic molecules

From: Junmei Wang (jwang_at_encysive.com)
Date: Sun Feb 19 2006 - 21:32:22 CST

You could use the database program in the antechamber package or write some scripts to run the antechamber programs automatically. Probably, you also need to write an input file of tleap and run backgroud tleap with "-s -f" flag.
 
Hope this can be a help
 
Junmei

 

Dear All,

I have around 50 organic compounds (in pdb files) and
I wish to calculate the prmtop and inpcrd files for
all of them using antechamber.
Is there a easier way to do this for all at once
rather than taking one file at a time.

Thank you in advance.

Kind regards,
Yogesh

########################
Yogesh Sabnis, PhD
BMC, Box 574,
Dept. Organic Pharmaceutical Chemistry
Husargatan 3,
Uppsala - 751 23
Sweden

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