[gmx-users] -ndec 30

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Fri Nov 14 09:16:01 CET 2003


>
> You could check this by doing the following steps:
> 1) trjconv -ndec to convert .trr to .gro
> 2) trjconv again from .gro back to .trr
> 3) tpbconv to convert from .trr to .tpr
> 4) gmxcheck -s1 -s2 to compare 'old' and 'new' .tpr.
>     (you maybe need tpbconv to generate also your 'old' .tpr from .trr)
>     (maybe gmxcheck can compare old and new .tpr straight away, I'm not sure)
> Increase -ndec till gmxcheck shows no differences (or possible, a few last
> round-off errors in last decimal remain).
>
> --
> Groetjes,
>
> Anton

thanks a lot Anton. That is a very good way to do.

Phuong

>   _____________ _______________________________________________________
> |             |                                                       |
> |  _   _  ___,| K. Anton Feenstra                                     |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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> | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
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