[gmx-users] -ndec 30

[Nguyen Hoang Phuong]

>
> 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 |
> |(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
> | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
> |             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
> |             | "If You See Me Getting High, Knock Me Down"           |
> |             | (Red Hot Chili Peppers)                               |
> |_____________|_______________________________________________________|
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