[gmx-users] tpbconv *.xtc files!
feenstra at chem.vu.nl
Thu Apr 29 13:18:00 CEST 2004
David van der Spoel wrote:
> On Wed, 2004-04-28 at 07:46, Stud_Psychopharm wrote:
>>Will tpbconv program read *.xtc files to creat the *.tpr file for the
>>next mdrun. I have deleted my *.trr file unkowingly.
>>Kindly inform if any other way to do this.
> In that case it is better to use the confout.gro file, since it has the
> same precision as the xtc file, but it does have the velocities as well.
However, tpbconv will only accept a .trr file. Workround is to use trjconv
to convert confout.gro into confout.trr (give the .gro file as -s and -f
to trjconv), and give the confout.trr to tpbconv.
| | |
| _ _ ___,| 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/ |
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