How to use SASA module?

[Daniel Conde]

Dear metadynmers and plumers :)

I am new with plumed, and i cannot run a simulation with the SASA module:

My system is only a water box with a peptide:

RESTART

MOLINFO STRUCTURE=ref.pdb
SASA_LCPO TYPE=TOTAL ATOMS=1-350 NL_STRIDE=10 LABEL=SASA

PRINT ARG=SASA STRIDE=1  FILE=COLVAR

Where ref.pdb is the pdb of my protein (1-350)

I am having the following error:

Program:     gmx mdrun, version 2021.4-plumed-2.8.0
MPI rank:    0 (out of 12)
Standard library logic error (bug):
(exception type: St12out_of_range)
map::at
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Anyone knows what is wrong?

Thank you all.

[Giovanni Bussi]

Hi,

did you check PLUMED masterclass 22.13? https://www.plumed.org/masterclass

By the way, we now almost completed our masterclass cycle, so there is a dedicated masterclass for the majority of the contributed modules.

Giovanni

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