[gmx-users] Re: Buckingham to Lennard-Jones (Matteus Lindgren)

XAvier Periole x.periole at rug.nl
Tue Feb 2 14:51:03 CET 2010


On Feb 2, 2010, at 2:24 PM, Matteus Lindgren wrote:

> Ok thanks, sounds interesting but I think I need some more details  
> about how
> to run with L-J and Buckingham at the same time even though I have  
> read the
> manual.
You want to use LJ for some pairs and Buckingham for others ? or the two
together ?
It is as simple as using different LJ for different pairs! You just  
have to tell
what type of potential eacj pair is using! Or do I miss something.
>
> On a side note, it seems sigeps can only convert from L-J to  
> Buckingham not
> the other way around. In addition, the fit of the two potentials  
> does not
> seem to be very good except in the tail of the functions. Shouldn't  
> the
> minima be prioritized?
Instead of fitting you could use tabulated potentials which would not  
alter your
potential form ...
>
> Regards
> Matteus Lindgren
>
>> Matteus Lindgren, graduate student
>> Department of Chemistry, Umee University
>> SE-901 87 Umee, Sweden
>> Phone:  +46 (0)90-7865368
>
>
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php




More information about the gromacs.org_gmx-users mailing list