Hi All,
Just an FYI. Robin Betz, a summer student in my group added a couple of new
features to tleap/xleap:
commit 7a91c566bafd346fcf9300693b37d81091afe1fa
Author: Robin Betz <rbetz.ucsd.edu>
Date: Tue Aug 16 11:26:02 2011 -0700
Added addRandIons command in leap to avoid charge calculation of addIons
if desired
xleap now will warn you if num lock is on and tell you to turn it off
Please try this out if you get a chance. The addRandIons command should
effectively mimic the case of:
Leap: addions foo Cl- 0
ptraj: randomizeions
This cuts down the build time significantly when building large systems and
charge neutralizing. Who needs fancy VMD with GPU acceleration of ion
placement when it is simple to just place them randomly to begin with. :-)
She will try to add the same command to Sleap and update the AMBERTools
manual.
Comments welcome.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Tue Aug 16 2011 - 15:30:02 PDT
