[gmx-users] converting cpt between single and double precision
Mark.Abraham at anu.edu.au
Wed Aug 17 03:16:52 CEST 2011
On 17/08/2011 6:13 AM, Peter C. Lai wrote:
> Is there a way to convert between single and double precision cpt files so
> I can use double precision grompp on it to change some parameters but still
> keep state information for continuity?
> Or can I just trjconv_d the last frame of the single precision trr and feed
> that to grompp -t?
> (A machine I am using for preprocessing only has double precision tools and
> it would be difficult to have both versions installed.)
Any GROMACS tool can read any of its binary formats written in either
precision, and write only in the precision with which the tool was compiled.
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