[gmx-users] choice of ?Qm Optimized Energy

[Justin Lemkul]

On 1/28/20 1:38 AM, Yogesh Sharma wrote:
> thanks for your response Dr. Justin
> these all values are for same ligand submitted under different molid. All
> have net zero charge. only difference is in dQm optimized energy. I dont
> know weather i have to choose one with lowest value or the highest. Please
> check the link attached https://atb.uq.edu.au/molecule.py?molid=364968

I don't have much experience with ATB but it appears that you're simply 
presented with alternate conformers that may be of lower energy. They're 
all very close in value so I don't know how you might use that information.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================