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[lammps-users] Mol_Fra


From: "DE BRUIN Theodorus" <theodorus.de-bruin@ifpen.fr>
Date: Tue, 15 Jan 2013 13:49:40 +0100

Dear All,

 

I wish to use the mol_fra program to analyze the fragments that result from my dynamics using ReaxFF.

Since my system contains the elements C,H,O,N and S, I needed to add the latter one both in the mol_fra.c programme and as well in the Cutoff.dic

 

I hardly have any programming experience but I added the information for S in the mol_fra.c.

After having compiled the mol_fra.c, the created executable complains on the test case that:

 

Can't fine a certain pair for cut off dictionary!

 

However, I clearly added the bond order cut-off for sulphur (even in both ways), i.e, for example:

C          S          0.3

and

S          C          0.3

 

Somehow, it does not seem to be get recognized. Moreover, the test example does not even contain sulphur (it is: C6H6O6N6).

I'm therefore a bit puzzled.

Has anyone succeeded in adding new elements (other than C, H, O and N) and got the mol_fra program working?

 

Thanks in advance,

Best regards

Theo

 

 

Theo de Bruin
Ingénieur de recherche
IFP Energies nouvelles - Direction Chimie et physico-chimie appliquées
1 et 4 avenue de Bois-Préau
92852 Rueil-Malmaison Cedex - France

Tél. : 01 47 52 54 38 - Fax : 01 47 52 70 58
Email :
theodorus.de-bruin@ifpen.fr
Web : www.ifpenergiesnouvelles.fr      

 

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