Hi all,
the invocation of antechamber below gives a somehwat unexpected
result. I would have expected that sqm would get the coordinates from
min.rst7 but instead gets those from ac.mol2. final.mol2 will have
the coordinates from the restart file as expected. I have attached an
example.
/usr/local/amber14/bin/antechamber \
-i ac.mol2 -fi mol2 \
-a min.rst7 -fa rst -ao crd \
-o final.mol2 -fo mol2 \
-c bcc -at gaff -j 4 -s 2 -eq 2 -rn LIG \
-ek "qm_theory='AM1',tight_p_conv=0,
scfconv=1.0d-9,itrmax=1000,pseudo_diag=1,
ndiis_attempts=20,maxcyc=0,
"
Cheers,
Hannes.
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Received on Mon Feb 09 2015 - 09:00:03 PST
