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AMBER Archive (2009)Subject: [AMBER] bug in antechamber
From: David Mobley (dmobley_at_gmail.com)
Dear Junmei and all,
I believe I have found a bug in Antechamber/AmberTools (i.e. v. 1.27
In particular, see the attached three mol2 files and try the following
antechamber -i 4-vinylpyridine_am1bcc_sybyl.mol2 -o out_sybyl.mol2 -fi
(These two output files are attached, as is the input file).
In this case, the -j 1 option actually has no effect on atom/bond
HOWEVER (and here is the problem!) the -j 1 option has a huge effect
Please advise.
Thanks,
David Mobley, Ph.D.
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