[gmx-users] -ndec 30
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 11 13:11:01 CET 2003
On Tue, 2003-11-11 at 12:52, Nguyen Hoang Phuong wrote:
> 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.
have you looked at the gro file? Is it OK? Are the first decimals the
same as in the -ndec 6 case?
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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