jorge_quint...@ciencias.uis.edu.co wrote:
Ok Justin, I send You a copy of muy simulation for SFE with two proteins +
water. Look the top file structure. Thanks again.
A quick look at the topologies indicates to me that something is badly broken.
The net charge on each of your protein subunits is 2.505 in state A, which is
obviously wrong. In addition, each subunit .itp file defines the molecule as
Protein_A, which is also wrong, if you should have Protein_A and Protein_B.
Besides that, I don't feel the desire to do your work for you in terms of
troubleshooting. If you want advice on the errors you're seeing, post the error
messages, as I said before. Everyone on this list has his/her own work to be
doing, and we're not asking to do yours as well. If you want free help, make it
easy for the people from whom you're asking it. :)
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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