On Thu, Apr 13, 2017, 杨满意 wrote:
> when I get the AM1-BCC charge for hydrogen using commands (Amber
> 16): antechamber -i H2.pdb -fi pdb -o H2.mol2 -fo mol2 -c bcc -s
> 2 -at gaff2 -pf y , I got the following error information:
> ERROR in load_lbfgs(): YS=0.
> In the sqm.out , Also have this information: "XMIN ERROR: Status is -4"
> How can I solve this problem. thanks!
Examine the structure in sqm.pdb: it may well be that you can ignore the
messages if the structure looks OK.
Depending on the molecule, and on how good your starting structure is, you may
wish to turn off geometry optimization in the am1-bcc procedure. See the
Antechamber chapter in the manual for more information.
...good luck...dac
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Received on Thu Apr 13 2017 - 05:00:02 PDT
