[gmx-users] Re: Problem with minimizing the energy of the solvated system

jonas87 jonas_dehairs at hotmail.com
Thu Jul 5 23:51:47 CEST 2012

Protein-water.pdb has the following line:
CRYST1   75.324   75.324   75.324  60.00  60.00  90.00 P 1           1

But after adding the NA/CL ions with genion the CRYST1 line is missing
entirely from the output file protein-solvated.pdb
Could this be because of the bug u mentioned?
I'm using the latest version of gromacs, that means this bug was
So it is ok to always output to .gro instead of .pdb?


View this message in context: http://gromacs.5086.n6.nabble.com/Problem-with-minimizing-the-energy-of-the-solvated-system-tp4999121p4999130.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list