The packmol installation bundled with amber fails to build a system with the following error
Restraint-only function value: 15220.395069939423
Maximum violation of the restraints: 28.782757376758820
ERROR: Packmol was unable to put the molecules
in the desired regions even without
considering distance tolerances.
Probably there is something wrong with
the constraints, since it seems that
the molecules cannot satisfy them at
at all.
Please check the spatial constraints and
try again.
>The maximum number of cycles ( 200 ) was achieved.
You may try increasing it with the nloop keyword, as in: nloop 1000
Which is a bit of a surprise since the packmol installation from “packmol” builds the same system without error. Is this expected behaviour?
Best regards
// Gustaf
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Received on Wed Jul 04 2018 - 00:30:02 PDT
