Hi all!
I'm new to this group, and would really appreciate if anyone could help me
out :)
My molecule is fairly large with arms A1-D1-E-D2-A2 with counterion
F(G)3 and solvent H
C1 C2
B1 B2
I'm running force matching on a very large system, and yet I keep on
getting the following error:
*constrained_qrsolve_zero_column_in_matrix*
I assume this means one of my bins is empty and this is why this error is
spitting out, yet no matter what I try, the error just doesn't go away!
I have around 40 interactions or so in my system, so to narrow down the
problem, I just ran csg_fmatch on individual interactions to see if it runs:
e.g
A-A interaction runs fine, but then when I change it to A-B, it crashes
with the above error. Even trying E-E (since there is only one, it can only
be looking at non-bonded interactions) still gives me an error
Does anyone know what the issue is? I've tried so many min/max/step values
but all end in failure.
Please let me know if you need any files!
Many thanks!
Rom
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To post to this group, send email to [email protected].
Visit this group at http://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
