AMBER Archive (2004)

Subject: AMBER: Ammonia

From: Lishan Yao (yaolisha_at_msu.edu)
Date: Thu May 20 2004 - 16:11:43 CDT

Dear amber users:
    I did a simulation for an ammonia solvated in water. In the GAFF
database, I found 113.6 is used as the equilibrium angle(hn-n3-hn). In a
recent paper, people use crystal structure angle (106.7) as eq. value.
Could anyone give some comments about it? The difference is not small.

Best,
Lishan

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