Hi Ninoo,<br><br>With constant volume, you may get differences in the solvent density over time, which can affect the domain motion. Probably you're better off with pressure coupling.<br><br>Tsjerk<br><br><div><span class="gmail_quote">
On 2/10/06, <b class="gmail_sendername">Yang Ye</b> <<a href="mailto:leafyoung81-group@yahoo.com">leafyoung81-group@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Volume change or pressure change is not a primary issue. Grab a modeling &<br>simulation book to know the difference in NPT and NVT. Also refer to papers<br>in this field.<br><br>> -----Original Message-----<br>> From:
<a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a> [mailto:<a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>]<br>> On Behalf Of ninoo mani<br>> Sent: Friday, February 10, 2006 4:21 PM
<br>> To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> Subject: [gmx-users] pressure coupling and running MD<br>><br>> Dear gmx users<br>> I want to study domain movement in proteins using.
<br>> I want to know whether I should use pressure coupling<br>> along with temperature coupling or not. As some of you<br>> mentioned before if I couple pressure volume will<br>> change to adjust pressure (NPT) but if I do not couple
<br>> pressure volume will remain constant and pressure will<br>> change (NVT). Since I want to study domain motion<br>> which one would be better although I do not think for<br>> this study it should make much of difference. I it
<br>> does not make difference which condition imposed more<br>> often.<br>> thanking in advance.<br>> Ninoo<br>><br>><br>><br>> __________________________________________________________<br>> Yahoo! India Matrimony: Find your partner now. Go to
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http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br><br clear="all"><br>-- <br><br>Tsjerk A. Wassenaar, M.Sc.<br>Groningen Biomolecular Sciences and Biotechnology Institute (GBB)<br>Dept. of Biophysical Chemistry
<br>University of Groningen<br>Nijenborgh 4<br>9747AG Groningen, The Netherlands<br>+31 50 363 4336<br>