topology and parameter file for C17 H16 N2 O2 Br2
llshen at mail.shcnc.ac.cn
Tue Apr 24 07:51:18 EST 2001
I am really puzzled at how to evalate top and par file generated by xplo2d.
I generated top and par file from a quantum optimized structure of my molecular.
Then I used the top and par files to optimize the crystal structure of my molecular
in pdb file 1hni.pdb, then I found that the two benzene planes are torsioned to
certain degree during optimization.
Of cause, the same happened to the top and par file get from Hic-Up sever.
Doea such evaluation means that the wrong generating of force field parameters
for my molecular? and can I trust in such a force field to do more simulations?
Any suggestion are welcome!
More information about the X-plor