[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
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