On 29/03/2011 12:17 AM, sa wrote:
OK, Pr van der Spoel,
So what is the correct way to obtain LJ C6 and C12 values given in the
[ atomtypes ] and in the [ nonbond_types] sections of ffnonbonded.itp
if I have only the sigma and epsilon values.
If understand well [ atomtypes ] section give the comb-rules for the
atom with itself, correct ? And the nonbond_types section, the
comb-rules with the other atoms types.
So if I take into account only the OM atom, as an example, why I
obtained different values for C6 and C12 terms in the [ atomtypes ]
section.
Thank you again for your help.
Section 5.3.3 of the manual goes through this.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
