On Fri, May 12, 2017, Charles Mariasoosai wrote:
> Found a non-zero 10-12 coefficient, but source was not compiled with
> -DHAS_10_12. If you are using a pre-1994 force field, you will need to
> re-compile with this flag.*
As the message indicates, no "modern" Amber force fields use 10-12
coefficients (which are found in the section of the parm.dat file right
after the improper torsions. Usually the only entry looks like this:
HW OW 0000. 0000. 4. flag for fast
water
Somehow, you must have created a non-zero element there, or in some other
way confused tleap. Maybe this hint will help you find the problem.
Otherwise, you will have to provide details of how you set up your modified
residue.
....dac
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Received on Sun May 14 2017 - 06:00:05 PDT
