Shuangxing Dai wrote:
Yes, "add parameters for crystalline zinc oxide, which require Buckingham nonbonded interactions", that is what I am doing. I think I have changed all the necessary parts for the Buckingham potential. Is there any direct way to accomplish my goal?

No, because it's not a reasonable goal. Your new atomtypes are talking a different vdW "language". That doesn't work.

Since in ffgmxnb.itp, all the nonbond_params are LJ if the default type is 1. I only changed the parameters for Zn and O to Buckingham parameters. And you said "add your functions in the right form in your [ molecule ] section" , I cannot find the right place to change.

Chapter 5 of the manual.

And what force field to choose if not ffgmx?

That's your homework I'm afraid. You'll have to read the literature.

Mark
_______________________________________________
gmx-users mailing list    gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Reply via email to