Hi,
I am a AMBER user in Shantou University Medical College. I want to run the QMMM-MD calcualtions with gaussian program for QM. In my calculation, the ZN(znic atom) was included in the QM region. However, I got a problem that the ZN(znic atom) cannot be identifiled by sander/sander.MPI), which results in a crash of gaussian calculation. The problem in sander output file is shown as following
QMMM: 53 5515 C 2.9660 8.2120 -35.0540
QMMM: 54 5516 H 3.3310 9.1910 -35.3270
QMMM: 55 6683 ^.^. -1.0230 7.0360 -32.8160
QMMM: 56 *H -7.8917 11.8993 -31.4762
QMMM: 57 *H -7.3375 7.5579 -32.8057
the ^.^. should be ZN.
which leads to a probelm in gaussian input file is
H 3.3310000000000000 9.1910000000000007 -35.3269999999999982
^.^. -1.0229999999999999 7.0359999999999996 -32.8160000000000025
H -7.8917239096519642 11.8993434579117849 -31.4761545477141134
H -7.3375174660172018 7.5578871628299602 -32.8057071544340744
I attached all the input and output files in the mail. How to solve this problem?
Thank you.
Best,
Geng
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Received on Wed Aug 14 2019 - 23:30:03 PDT
