2.10a breaks TORSION for angle on plane

[jamesm...@gmail.com]

Dear all,

I have updated to plumed 2.10a to use EMMIVox with Gromacs-2021.5 and I am trying to use my old scripts from https://groups.google.com/g/plumed-users/c/GfMqob-aeLE/m/gna3EBmKAgAJ, but now I get the following error:

PLUMED: (core/Action.cpp:305) void PLMD::Action::error(const string&) const PLUMED: ERROR in input to action TORSION_SCALAR with label t : VECTOR1, VECTOR2 and AXIS should specify 2 atoms each  

This happens when using the script with plumed driver on a gro file with the metadynamics parts commented out.

Has something changed since 2.1.3 that may affect this? Or is using a gro file the problem? Another TORSION CV that is just a standard torsion based on some of these COM atoms works fine.

Many thanks

James

[Gareth Tribello]

Hi 

We had to make a change to the syntax of the TORSION command.  Now, instead of doing VECTOR1, VECTOR2 and AXIS, you use VECTORA, VECTORB and AXIS.  

You can find the revised documentation here:

I hope this helps

Gareth

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[James Krieger]

Thanks Gareth

The docs at https://www.plumed.org/doc-v2.10/user-doc/html/_t_o_r_s_i_o_n.html need to be updated too.

Best wishes

James

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[James Krieger]

To clarify, I see that it has VECTORA and VECTORB down at bottom where the variables are defined, but the examples still contain VECTOR1 and VECTOR2

Best wishes

James