[gmx-users] -ndec 30

[Anton Feenstra]

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 considered (and tried?) tpbconv? That will allow you to take
the coordinates and velocities from a .trr file and write it to a .tpr
file in full precision (either single or double, depending on your
files and the program, i.e. all double in your case).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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