Hi Abhishek,<br><br>I know two possible ways. The first is to find PBD file of DMF (one molecule) and then use x2top program of the gromacs package. When asked for a FF, OPLS/AA can be pointed out. DMF contains only common atoms, so I guess there will be no problems to generate the topology automatically. The second way is to make topology by hand. If one has enough experience it can be of some pleasure. :)<br>
<br>Good luck!<br>Vitaly<br clear="all"><br>-- <br>Vitaly V. Chaban, Ph.D. (ABD)<br>School of Chemistry<br>V.N. Karazin Kharkiv National University<br>Svoboda sq.,4, Kharkiv 61077, Ukraine<br>email: <a href="mailto:chaban@univer.kharkov.ua">chaban@univer.kharkov.ua</a>,<a href="mailto:vvchaban@gmail.com">vvchaban@gmail.com</a><br>
skype: vvchaban, cell.: +38-097-8259698 <br><a href="http://www-rmn.univer.kharkov.ua/chaban.html">http://www-rmn.univer.kharkov.ua/chaban.html</a><br>===================================<br>!!! Looking for a postdoctoral position !!!<br>
===================================<br><br><div class="gmail_quote">On Sat, Sep 5, 2009 at 3:20 PM, Abhishek Banerjee <span dir="ltr"><<a href="mailto:a.banerjee@ymail.com">a.banerjee@ymail.com</a>></span> wrote:<br>
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hi Vitaly,<br> Thanks for your help. I have created a DMF box. Now I want to do NTP and NVT on that. For that I want to use OPLS/AA force field. I got some reference paper on that. How can I go to create a itp or top for DMF. If you give me some hints about the steps to crate a topology file for DMF(OPLS/AA), will be greate help for me.<br>
thanks<br>abhishek<br></td></tr></tbody></table><br>
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