<div dir="ltr">Actually I think I am using the gromos force field. I have been using Christopher Stiles page as a guide to get started with using CNT <a href="http://cs86.com/CNSE/SWNT.htm" target="_blank">http://cs86.com/CNSE/SWNT.htm</a>. I realize now that all the modifications were made to ffgmx files. So I believe I am using the gromos forcefield. Is the forcefield used defined by the parameters? I have added nonbonded parameters to ffgmxnb.itp as the following:<br>
[ nonboned_params ]<br> O N 1 0.0069 1.4016E-05 <br> O O 1 0.0061 9.9676E-06 <br> N N 1 0.0076 1.8778E-05 <br> C O 1 0.0030 4.7908E-06 <br> C N 1 0.0033 6.5271E-06<br>
<br>and the same for pairtypes<br> [ pairtypes ]<br> C N 1 0.0033 6.5271E-06 <br> C O 1 0.0030 4.7908E-06 <br> N N 1 0.0076 1.8778E-05 <br> O O 1 0.0061 9.9676E-06 <br>
O N 1 0.0069 1.4016E-05 <br><br>I have put just 200 nitrogen molecules in a 24.7nm x 24.7nm x 12.3nm box with a 10,10 cnt length 12.3nm. The nitrogen molecules appear to not even interact with the cnt but it still flattens. Any ideas?<br>
<br>Thanks,<br>Andy<br><br><br><br><br></div>