Sorry for advertising a competitor code on the list :) but you might want to check out the DL_POLY package, as well...<br><br><div><span class="gmail_quote">2007/10/1, Utpal Sarkar <<a href="mailto:utpalchemiitkgp@gmail.com">
utpalchemiitkgp@gmail.com</a>>:</span><blockquote class="gmail_quote" style="margin-top: 0; margin-right: 0; margin-bottom: 0; margin-left: 0; margin-left: 0.80ex; border-left-color: #cccccc; border-left-width: 1px; border-left-style: solid; padding-left: 1ex">
Dear Gromacs Users,<br> I want to use GROMACS code to simulate the metal cluster (say Iron or Na) on <br> substrate (say silicon). I want to optimize the structures actually. (I have optimized some metal cluster.
<br> using gaussian software so I know the geometry of the cluster, I mean the XYZ coordinate of the atoms).<br> But I want to optimized it using GROMACS. So is it possible using GROMCS? If yes, then HOW?<br><br> I also want to know is there any option in the code where I can implement my own potential energy
<br> function (or force field)? (I have seen Chapter 6, Item 6.6.2, but I could not able to understand whether<br> is it sufficient to implement Second Moment Approximation [SMA] type potential here?). <br> So is it possible to use implemet SMA type potential for metals in GROMACS?
<br><br> I will be highly obliged if you can give me some advise regarding this. <br><br> Thanking you in advance<br> With best regards<br><span class="sg"><span>Utpal Sarkar</span> </span><br>_______________________________________________
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