Dear AMBER Users,
I tried to use PM6-DH+ or AM1-DH+ method for QM/MM-GBSA calculation.
However, when I tried these methods, I got an error as:
InputError: Invalid QM_THEORY (PM6-DH+)! This variable must be set to
allowable options.
See the AmberTools manual for allowable options.
Exiting. All files have been retained.
Here is an example of my input;
input file for running PB and GB
&general
startframe=1,
endframe=10,
interval=1,
verbose=2,
keep_files=2,
/
&gb
igb=5, ifqnt=1, qmcharge_com=0,
qmcharge_lig=0, qmcharge_rec=0,
qm_residues='634',
qm_theory='PM6-DH+',
/
However, when I used just PM6 or AM1 method, the calculation was fine (no
error).
Moreover, I also tried to optimize the structure by using QM/MM method and
using qm_theory='PM6-DH+' for energy minimization, and it worked fine (no
error). So, I am not sure that the PM6-DH+ or AM1-DH+ method is implemented
in the MMPBSA.py module or not. What can I do to solve this problems?
Thank you in advance for any suggestions.
Best Regards,
Kanin Wichapong
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Received on Tue Mar 11 2014 - 03:00:02 PDT
