[gmx-users] -ndec 30

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Nov 11 12:53:01 CET 2003

Dear All,

I did run the simulation for 100ps and I would like to continue for
another 100ps. In the second run, the input file of coordinates and
velocities are taken from the first trajectory with the option -t when
running grompp.

Alternatively, I use trjconv to convert the last snaphshot of the first
trr file to the gro file with the option -ndec 30 (30 number of decimal
place) to make sure that the precision of this file is as high as that of
trr file. If I start the second run from this gro file then the
simulation is crashed. If -ndec 6 or -ndec 15 etc. then OK. Thanks in
advance for any explainations.


More information about the gromacs.org_gmx-users mailing list