[RMCProfile-users] BVS Constraints Syntax

[helen.playford at stfc.ac.uk]

Hi Dennis,

Apologies for the delayed response, I think many of us are away for chunks of the summer months! You have probably worked this out by now, but yes - the BVAL and CUTOFF need supplying for each pair as you have listed them. 

Best wishes,
Helen

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Dennis Chen
Sent: 19 June 2016 20:22
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] BVS Constraints Syntax

Hello,

I have a question regarding the syntax of input values in the subordinate keyword lines under BVS.

The manual indicates that for RIJ values, we do not include like-atom pairs. So for a 4 atom configuration I should put in values for 1-2 1-3 1-4
2-3 2-4 3-4 atom pairs. Does this equally apply to BVAL :: and CUTOFF ::
subordinate keywords?

Thanks,

Dennis
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160619/07e7a5fc/attachment.html>
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users