Thanks very much!
when I turn off geometry optimization in the am1-bcc procedure, this step can normal proceeding.
Unfortunately, there was no gaff force field in Amber16 for hydrogen.
At 2017-04-13 19:49:29, "David A Case" <david.case.rutgers.edu> wrote:
>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 - 19:30:02 PDT
