VMD-L Mailing List

From: Urahata (surahata_at_gmail.com)
Date: Tue Aug 25 2009 - 20:58:41 CDT

> what is the best way to turn a frame from an MD run into a tinkerxyz file?  Any short answers for this?
> Thanks.
> mark
>

I am not sure what does it mean "best way" but here it goes my suggestion :

Which file format did you get from this MD run ? pdb ?
If so, among the many ways to get what you want, you could simply use
"pdbxyz" utility (included in Tinker) or similar software (example :
babel).