[AMBER] gist analysis

From: Sofia Vasilakaki <svasilak.chem.uoa.gr>
Date: Wed, 7 Feb 2018 02:14:58 +0200

Hello,

Could you please provide some more details on how to produce the contours
figure presented in AMBER Advanced Tutorial 25 - Introduction page?

Also, trying to use the command
gistpp –i gist-gO.dx –i2 complex.pdb –op defbp –opt cutoff1 10 –o
perturbedcomplex.dx

the error "The ligand structure file is expected in i2 NOT in i!!
terminate called after throwing an instance of 'std::bad_alloc'
  what(): std::bad_alloc
Aborted"

was produced. What this means?

Thanks,
Sofia








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Received on Tue Feb 06 2018 - 16:30:01 PST
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