I request you to see section 5.3.3 . Under the [ atomtypes ]
section displayed over there I want to replace c6 and c12 by buckingham
potential. I want to replace O-O LJ interaction with O-O Buckingham
interaction.<br>
<br>
Just below that the manual shows [ nonbond_params ] where I think I can
change the function type from 1 to 2 to use Buckingham potential.
However that does not seem to work as the software takes LJ interaction
parameters from the [ atomtypes ] section itself. I got no change in my
results when I did that.<br>
<br>
Any idea as to what can be wrong?<br>
-<br>
Karamyog.<br><br><div><span class="gmail_quote">On 6/1/06, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</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;">
karamyog singh wrote:<br>> Is it not possible to use Buckingham potential instead of default LJ<br>> potential for interaction between same atoms?<br><br>Read the manual. Section 4.1 would be a good start.<br><br>Mark
<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users
</a><br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">
http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br>