On 5/17/12 7:45 AM, Du Jiangfeng (BIOCH) wrote:
Dear Justin and gmx friends,
Sorry to bother you again, but I am really not sure what went wrong with the
umbrella sampling simulation, which I followed Justin's tutorial. The energy
curve increased from zero to the maximum but suddenly went down (no plateau).
I think the reason probably is my small simulation box, and the periodic
boundary, by which the periodic element made an attraction force to the
pulled part, which made the energy curve went down. But I am not sure. What
are your ideas? Thank you very much, please don't ignore my request again.
You didn't get ignored. You got two replies, one of which was mine:
http://lists.gromacs.org/pipermail/gmx-users/2012-May/071463.html
I posed several questions there that need to be answered before anyone can help
you beyond guessing.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
