Hi,
The first step that you should do is carefully read the error message.
This one explains the error and gives advice on fixing it.
The second step that you should do is follow the advice.
If you cannot find a resolution after steps 1 and 2 then a third
step may be to search the reflector, usually using the error message.
If you do not find a similar message then a fourth step
may be to send a proper message to the reflector. A proper
message includes sender comments on what they have done to try
to fix the problem, which in this case is at least steps 1-3.
If you do not understand the error message then you should indicate
explicitly what part you do not understand.
Sometimes it may be necessary to send verbose and verbatim details.
Please reduce the noise and bandwidth on this list by using
common sense and the scientific method before you post.
thank you,
scott
On Thu, Sep 21, 2017 at 02:39:14PM +0000, Elvis Martis wrote:
> CAn you please share the coordinates of this molecule?
>
> ________________________________________
> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>
> antechamber -i name.log -fi gout -o name.prepi -fo prepi \
> -c resp -s 2
>
> acdoctor mode is on: check and diagnosis problems in the input file.
> -- Check Format for Gaussian Output File --
> Status: pass
> -- Check Unusual Elements --
> Status: pass
> -- Check Open Valences --
> Status: pass
> -- Check Geometry --
> for those bonded
> for those not bonded
> Status: pass
> -- Check Weird Bonds --
> Status: pass
> -- Check Number of Units --
> /home/rehan/Downloads/amber16/bin/to_be_dispatched/antechamber: Fatal Error!
> This molecule may have more than one unit.
> antechamber can only handle one unit. If the input is a single unit
> then the connectivity is wrong and the geometry may be bad.
> Please convert your molecule to a mol2 file via:
> antechamber -j 5 -at sybyl -dr no
> And then check your molecule with a visualization program;
> manually add missing bonds or delete unwanted bonds as appropriate.
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Received on Thu Sep 21 2017 - 09:00:03 PDT
