InterMolecularDistanceConstraint not working

[m.jue...@gmail.com]

Hi all 

I hope the forum is still alive and answering questions. 

I am using Fullrmc to model Li6PS4KCl, and I have tried to set some minimum intermolecular distances to constrain my model. 

However, despite setting my Li-Cl minimum distance to 2.25 I keep getting Li-Cl distances smaller than 2.0. See the attached RDF

The code is set up like this: 

EMD_CONSTRAINT = InterMolecularDistanceConstraint(defaultDistance=1.8, flexible=False)

.

. .

EMD_CONSTRAINT.set_type_definition("element")

EMD_CONSTRAINT.set_pairs_distance(pairsDistanceDefinition = [('Cl','Cl',3.0),('Cl','H',2.25), ('Cl','K',3.0),('Cl','Li',2.25),

                                                                 ('Cl','P',3.0),('Cl','S',3.0), ('H','H',1.9), ('H','K',2.25),

                                                                 ('H','Li',1.75), ('H','P',3.0),('H','S',2.1), ('K','K',3.0),

                                                                 ('K','Li',2.25),('K','P',3.0),('K','S',3.0), ('Li','Li',1.9),

                                                                 ('Li','P',3.0),('Li','S',2.1),('P','P',6.0), ('P','S',1.8),

                                                                 ('S','S',2.8)])

The hydrogen is used as a placeholder for Li vacancies.

I am also using some coordination number constraints, but they look to work as intended.

What am I doing wrong?

Cheers Mikkel

[bachi...@e-aoun.com]

Hi Mikkel,

I'm sorry for not getting back to you sooner.

I have been less active in this group, especially after the launch of the fullrmc web application.

if your initial structure contains Li-Cl distances smaller than 2A, then there is not guarantee that all those pairs will get to the fulfill the constraint.

let's talk if you're still doing this research.

thanks