[gmx-users] HELP: molecule rotation!

Giacomo Fiorin fiorin at sissa.it
Mon May 12 12:41:01 CEST 2003

    Hello, I have a problem with one elongated molecule and a box
which fits well, i.e. its x,y,z dimensions are strongly different.

    The molecule however rotates soon, thus losing its alignment with
the box.

    Letting the box larger (x=y=z) would tremendously and
unnecessarily increase the number of waters.

    I tried "comm_mode = Angular" on both System and Protein / Other
groups, but this doesn't work at all!!

    How to solve it?

    Thank you


More information about the gromacs.org_gmx-users mailing list