On 11/8/19 2:38 AM, Mijiddorj B wrote:
Dear GMX users,
I would like to use multiple small molecules in the simulation system. The
topology files of the ligands were generated by swissparam. However, grompp
could not recognize the second ligand topology during the preparation of
system and gives following message:
########
'[ atomtypes ]'
Invalid order for directive atomtypes
########
How can overcome this problem?
http://manual.gromacs.org/current/user-guide/run-time-errors.html#invalid-order-for-directive-xxx
Combine all of the new atom types in one file that is #included in the
correct order.
-Justin
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Justin A. Lemkul, Ph.D.
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