Topic Options
#17860 - 05/05/08 12:53 PM What is the smallest testing molecule in charmm
abdel Offline
Forum Member

Registered: 05/01/08
Posts: 5
Hi all,

may I ask you please whether if a smallest testing molecule exists in CHARMM. I want to run different test on it to see how CHARMM is calculating the energies and I need to check it outputs with a well known molecule such as NH3, CH4 or others.

Thanks a lot

Top
#17861 - 05/05/08 01:22 PM Re: What is the smallest testing molecule in charmm [Re: abdel]
rmv Online   content

Forum Member

Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
In the toppar and toppar/stream subdirs you can find many small molecules, like neon and water; try the simple Unix command

grep '^RESI ' file_name

to get a quick list of defined residues in a given file.

Top

Moderator:  John Legato, lennart