Thanks a lot Justin. Have a good night.
PS: the gromacs tutorials in your home page are really pretty good. --- On Sat, 1/14/12, Justin A. Lemkul <[email protected]> wrote: From: Justin A. Lemkul <[email protected]> Subject: Re: [gmx-users] How to the define the A and B states for the calculation of free energy To: "Discussion list for GROMACS users" <[email protected]> Date: Saturday, January 14, 2012, 8:04 PM xu zhijun wrote: > Thanks Justin. > > You mean I put the na+ and Ca+ in the same "moleculetype"？ > But I just worry about whether it is feasible to put the two ions in the same > moleculetypes even if they have no any connects between them (bond, angle). > The chemical definition of a molecule and the Gromacs definition of a moleculetype are completely unrelated. In theory, you could put all of the molecules in your system in a single moleculetype. It's simply a topology construct for organization. -Justin -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee 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
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