[Chimera-users] dock prep multiple models

[Francesco Pietra]

Hi:
I always docked different molecules to the same receptor molecule per
molecule, by using dockprep in chimera.  Is it possible with dockprep
to provide DOCK6.4 a single file containing mol2-type data for a
number of different molecules to dock to the same receptor? That is,
circumventing submission to the ZINC database server.

I tried to get mol2 from a small list of molecules, methane and
ethane, getting wrong charge (-1) for methane. If adjusted to zero,
antechamber fails.

The file was

ATOM      1  C   MTH   1        -0.370  -0.262   0.000  1.00  0.00
ATOM      2  H   MTH   1         0.743  -0.262   0.000  1.00  0.00
ATOM      3  H   MTH   1        -0.741  -0.787   0.909  1.00  0.00
ATOM      4  H   MTH   1        -0.741  -0.787  -0.909  1.00  0.00
ATOM      5  H   MTH   1        -0.742   0.787   0.000  1.00  0.00
MODEL
ATOM      1  C   ETH   1        -0.757  -0.113  -0.004  1.00  0.00
ATOM      2  C   ETH   1         0.757   0.113   0.004  1.00  0.00
ATOM      3  H   ETH   1        -0.998  -1.202  -0.006  1.00  0.00
ATOM      4  H   ETH   1        -1.234   0.342   0.895  1.00  0.00
ATOM      5  H   ETH   1        -1.225   0.343  -0.907  1.00  0.00
ATOM      6  H   ETH   1         1.225  -0.343   0.907  1.00  0.00
ATOM      7  H   ETH   1         1.234  -0.341  -0.895  1.00  0.00
ATOM      8  H   ETH   1         0.998   1.202   0.006  1.00  0.00
ENDMDL

Thanks
francesco pietra