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[lammps-users] Mol_Fra

From: "DE BRUIN Theodorus" <>
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


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 de Bruin
Ingénieur de recherche
IFP Energies nouvelles - Direction Chimie et physico-chimie appliquées
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92852 Rueil-Malmaison Cedex - France

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