[gmx-users] LJ parameters
v.gogonea at csuohio.edu
Fri May 24 00:28:51 CEST 2002
Thank you Erik,
So if there is no parameters in the [nonbond_params] section for an A-B
type interaction, the parameters from [atomtypes] section will be
combined to produce A-B type parameters by default?
On Thursday, May 23, 2002, at 06:18 PM, Erik Lindahl wrote:
> Valentin Gogonea wrote:
>> Dear Gromacs users,
>> There are LJ c6 and c12 parameters both in [atomtypes] and
>> [nonbond_params] sections of ffgmxnb.itp file. Which of them are used
>> and under what circumstances? Is this described somewhere in the
> Check the topology section;
> In short, the parameters in [atomtypes] are the default ones for each
> atom species (e.g. A-A or B-B interaction). When we have combinations
> like A-B you can either use combination rules, or explicitly specify
> the parameters to use for e.g. A-B interactions.
> The same thing goes for [ pairtypes ] (i.e. 1,4 - interactions). They
> can be generated by scaling the normal parameters (fugde factors), or
> you can specify them manually.
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