Dear Gromacs Users,
I’m interested in n-alkanes and evaluating thermophysical and structural
properties of n- alkanes and binary mixtures of n-alkanes. I want to use
Gromacs and the force fields in Gromacs for my n-alkanes simulations. And I
want to ask some questions to you. First, I’m planning to generate a packmol
pdb file that includes 100 molecules for pure and binary mixtures. Can I
directly use this pdb file with pdb2gmx ? Can I use the partial charges
generated with Gaussian for n-alkanes molecules ? If so, what is the procedure
of this ? How can I load the partial charges into Gromacs ? And Finally, I want
to use both all atom and United atom force fields. Could you suggest me some
force fields that can be used for n-alkanes md simulations ?
Thanks in advance
Kind regards
_______________________________________________
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
