Dear developers,
I have recently noticed a very interesting problem (possibly a bug?) in
Amber 18. I did a GaMD calculation and observed extremely high EAMBER_BOOST
values using dihedral or dual boosting in the out file (600 or even more).
Using only total potential boosting, values were reasonable (<10). I checked
using a short run in Amber 20, and the values for dihedral boosting were
completely different (also approx 5-10), and no such high values occurred.
Is there any patch, or possibly is it just happening in my system? Or the
only way to correct it is to upgrade to the newer Amber?
Thank you.
Martin
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/pkcs7-signature attachment: smime.p7s
Received on Tue Oct 18 2022 - 01:00:03 PDT
