[gmx-users] npt equilibrium
pcl at uab.edu
Mon Jan 7 16:32:52 CET 2013
Shima Arasteh <shima_arasteh2001 at yahoo.com> wrote:
>Would you please let me know how much time approximately the system of
>protein/popc took to be npt-equilibrated sufficiently, in accordance
>with the simulation you have reported in "Beyond modeling .... " paper.
>In fact, I put the protein in popc and then ran NPT-equilibrium on it
>for 2 ns. When I go through the next step to run MD-run, I get error
>which indicates not sufficient equilibrated system.
>Thanks in advance.
>gmx-users mailing list gmx-users at gromacs.org
>* 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 gmx-users-request at gromacs.org.
>* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
I have never equilibrated for shorter than 10ns in a system of that size...
Sent from my Android phone with K-9 Mail. Please excuse my brevity.
More information about the gromacs.org_gmx-users