[AMBER] packmol error

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Wed, 4 Jul 2018 07:29:32 +0000

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
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