[gmx-users] OPLS specific problem in gromacs 4.5.4

patrick wintrode pat_wde2 at yahoo.com
Wed May 30 17:32:01 CEST 2012

After creating a box using editconf and then solvating using genbox, I try to add ions and get the infamous "number of coordinates in .gro does not match number of coordinates in topology" error.

What's strange is that it only seems to happen when I am using the OPLS force field. I can type the exact same sequence of commands using the CHARMM27 force field and I don't get the error (unfortunately I want to use OPLS). Has anyone else encountered this?

BTW, I tried dos2unix-ing my .mdp file before using grompp, but that didn't help.

Any suggestions?


Patrick L. Wintrode
School of Pharmacy
University of Maryland
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