Dear Mark, Thaks for your replies and I end this discussion with this. B.Nataraj
On Wed, 15 Nov 2006 11:51:37 +1100, "Mark Abraham" <[EMAIL PROTECTED]> said: > raja wrote: > > Dear Mark, > > Well and thanks again, QM-MM is a good option, as you said for analyzing > > the energetic of water ligating process. But my case not concerning to > > that process, rather study a system consists of a macromolecule as a > > whole, where this water bound zinc is a part of it. If this is a case of > > QM-MM to be done for this process, then how it is encouraged for other > > protein residues, like His NE2, Asp OD, GLU OD, atoms making similar > > interaction with metal ion to use harmonic bond constraints. When it is > > true and possible for amino acid ligating atoms, why it is not for > > oxygen atoms from a water molecule. > > Sorry, I don't understand the second half of this post. I appreciate > that English isn't your native language, but can you express it in > different words, please? > > Mark > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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/mailing_lists/users.php -- raja [EMAIL PROTECTED] -- http://www.fastmail.fm - The professional email service _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
