You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hi @zhi-wang ,
I noted that my dynamic9 jobs failed with ele-lambda being 0 with the code of Feb 9. Error message is Induced dipole not converged.
I compared a previous version (Jan 13), this one ran dynamic and finished.
I ran analyze9 on two versions and I can see the Charge Transfer energy is different by 10 kcal/mol so I am thinking that the new code did not scale down CT energy.
Could you help us solve the issue? For your test, here are the files I used: https://biomol.bme.utexas.edu/~liuchw/Tinker9_DMS/
The text was updated successfully, but these errors were encountered:
Hi @zhi-wang ,
I noted that my dynamic9 jobs failed with
ele-lambda
being 0 with the code of Feb 9. Error message isInduced dipole not converged
.I compared a previous version (Jan 13), this one ran dynamic and finished.
I ran
analyze9
on two versions and I can see the Charge Transfer energy is different by 10 kcal/mol so I am thinking that the new code did not scale down CT energy.Could you help us solve the issue? For your test, here are the files I used: https://biomol.bme.utexas.edu/~liuchw/Tinker9_DMS/
The text was updated successfully, but these errors were encountered: