Raja,
Thanks for your opinion. This is my maiden attempt to simulate a protein so the reason for the mistake. If possible could you please refer me some paper, which describe the simulation of a system, contains Fe (II) at its active site. I tried my best, but could not find a one.
I am affraid that there are not much of this type of study.
Ions are a big issue in MD simulations ! I personaly can not remember any with Fe-II !! May be other users could point you to such studies. Sorry, XAvier _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
