dear Mr Justin A. Lemkul : I have read your tutorial ,it is suitable for umbrella sampling method, it is not for SMD, wham or g_wham can not be used! Thnak you!
--- 10年3月24日，周三, Justin A. Lemkul <jalem...@vt.edu> 写道： 发件人: Justin A. Lemkul <jalem...@vt.edu> 主题: Re: [gmx-users] how to reconstruct potentials of mean force through time series analysis of SMD or pulling simulations 收件人: "Discussion list for GROMACS users" <gmx-users@gromacs.org> 日期: 2010年3月24日,周三,下午9:58 xi zhao wrote: > Dear gromacs users: > > How to reconstruct potentials of mean force through time series analysis of > SMD or pulling simulations; for example, software or script using, how to > reconstruct PMF in detail? > thank you very much! > http://www.gromacs.org/Documentation/Tutorials#Umbrella_Sampling -Justin > > 4 > <http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844> > > > -- ======================================== 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 gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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