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<!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></STYLE>Hello Justin,<br ><br >Thanks for the reply . I apologise for the repeat mail. The parameters are for ffG43a3 forcefield. Yes I am using the default electrotatics cutoff values as an initial run. I would change to PME method as you say. However I was wondering If r_epsilon value equals to 66 contributes to a change in the simulation or this value holds good only if reaction field is on ? <br ><br >sharada<br ><br ><font face="Arial" size="2"><TABLE STYLE="PADDING-LEFT: 5px; BORDER-BOTTOM-COLOR: blue; BORDER-LEFT: blue 1px solid; BORDER-TOP-COLOR: blue; BORDER-RIGHT-COLOR: blue"><tbody><TR><TD><br ><strong><em>-- Original Message --</em></strong><br >From: "Justin A. Lemkul" <jalemkul@vt.edu><br >To: Discussion list for GROMACS users <gmx-users@gromacs.org><br >Date: Sat, 31 Jan 2009 00:42:36 -0500<br >Subject: Re: [gmx-users] Melittin in methanol...<br ><br ><br ><br >sharada wrote:<br ><br >> rlist = 0.5<br >> rcoulomb = 1.4<br >> rvdw = 0.8<br ><br >You are using cut-off electrostatics by default, so you are probably getting <br >some bad artifacts (use PME instead). Also, the values of rlist, rcoulomb, and <br >rvdw you are using do not correspond to those for which the Gromos96 force field <br >was derived. These make no sense. Refer to the original literature for <br >whichever parameter set you decided to use.<br ><br >-Justin<br ><br ><br >-- <br >========================================<br ><br >Justin A. Lemkul<br >Graduate Research Assistant<br >Department of Biochemistry<br >Virginia Tech<br >Blacksburg, VA<br >jalemkul[at]vt.edu | (540) 231-9080<br >http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br ><br >========================================<br >_______________________________________________<br >gmx-users mailing list gmx-users@gromacs.org<br >http://www.gromacs.org/mailman/listinfo/gmx-users<br >Please search the archive at http://www.gromacs.org/search before posting!<br >Please don't post (un)subscribe requests to the list. Use the <br >www interface or send it to gmx-users-request@gromacs.org.<br >Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br ></TD></TR></tbody></TABLE></font></BODY></HTML>