[gmx-users] Problem with angle pulling (version 2016-beta2)

Shane.OMahony Shane.OMahony at ul.ie
Wed Aug 3 08:52:39 CEST 2016

Hi all,

I am attempting to do simulations with angle pulling which is a new feature added to gromacs in the beta. However, while running the simulation, I get an error saying: 

Fatal error:
Pull reference angle for coordinate 1 (-0.000049) needs to be in the allowed
interval [0,180] deg

The option I use in the .mdp file is pull_coord1_geometry = angle-axis
When I look at the angle outputs in pullx.xvg, the angles go from 80 to 60. This matches what I see in the trajectory file, the protein angle only changes by about 20 degrees. Does anybody know what the issue could be?

Thanks in advance,
Shane O Mahony

More information about the gromacs.org_gmx-users mailing list