|From:||"DE BRUIN Theodorus" <firstname.lastname@example.org>|
|Date:||Tue, 15 Jan 2013 13:49:40 +0100|
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,
Avant d'imprimer, pensez à l'environnement ! Please consider the environment before printing !