Previous Thread
Next Thread
Print Thread
#14383 05/15/07 11:47 PM
Joined: May 2007
Posts: 4
K
Forum Member
OP Offline
Forum Member
K
Joined: May 2007
Posts: 4
can somebody explainme this line word by word?
"energy fshift vswitch cutnb 100. ctofnb 99. ctonnb 98. inbfrq 1 cdie eps 1.0 atom vatom"

KdeFuego #14384 05/16/07 11:06 AM
Joined: Sep 2003
Posts: 4,840
Likes: 3
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,840
Likes: 3
I assume you read nbonds.doc, but here goes:
energy - calculate the energy of the system
fshift - use the Force Shift smoothing of the electrostatic interactions
vswitch - use a switching function to smooth the vdW interactions
cutnb 100 - generate the nonbond (neighbor) list out to 100A
ctofnb 99 - non-bonded interactions beyond 99A will be zero
cfonnb 98 - start switching off vdW interactions at 98A
inbfrq 1 - update the non-bond list every step (of a minimization/MD run)
cdie - the dielectric constant is not distance dependent
eps 1.0 - and has the value 1.0
atom - trunctation of Coulomb interactions is based on atom-atom distance
vatom - truncation of vdW interactions is based on atom-atom distance


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u1 Page Time: 0.006s Queries: 18 (0.004s) Memory: 0.7278 MB (Peak: 0.7680 MB) Data Comp: Off Server Time: 2022-05-25 13:21:04 UTC
Valid HTML 5 and Valid CSS