> Hi Vlad:
> nice to hear your comments.
> However, as far as I know this new FF will probably need NPgarmaT
> instead of NPT, since it will require surface tension like the GAFF for
> lipds.
In this iteration, yes you are correct. We are working on an improved
parameterization that will allow for NPT simulations but this is work in
progress.
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 Fri May 11 2012 - 10:30:05 PDT
