[gmx-users] 2. QM/MM (Timofey Tyugashev)
tyugashev at niboch.nsc.ru
Wed Nov 11 12:19:53 CET 2015
Thank you for reply.
Is the information in the link still valid? The page is dated 09.01.07,
almost nine years ago, and refers to GROMACS 3.3. Much water has gone
under the bridge since then.
On choice of division and methods: I'm trying to think hard about it and
consult people experienced with QM. I have looked though several papers
dealing with similar systems but with different software.
I'm reasonably sure about what methods and bases I should use, but still
very uncertain on how to configure and make it run properly.
> Message: 1
> Date: Tue, 10 Nov 2015 11:31:03 +0000
> From: "Groenhof, Gerrit"<ggroenh at gwdg.de>
> To:"gromacs.org_gmx-users at maillist.sys.kth.se"
> <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: Re: [gmx-users] 2. QM/MM (Timofey Tyugashev)
> <858A7947BC0FE04DA05E1786A6D51D452633733B at um-excdag-a05.um.gwdg.de>
> Content-Type: text/plain; charset="us-ascii"
> I'm looking to try a QM/MM simulation for a protein-DNA system using
> Gussian09 & GROMACS 4.6 (these are available at the local cluster).
> Does anyone has any experience working and getting results in this
> environment? Are there any notable problems? Should I pay special
> attention to any particular topics?
> The easiest is to use the gau script athttp://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian
> Concerning notable problems, the main issue is to decide your QM/MM division and QM method and verify the validity of your choices.
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