Hi,
XTC is a reduced-precision format for coordinates. This is fine for most
use cases, because the difference between 2.012 nm and 2.013nm is dwarfed
by the other modelling approximations (fixed point charges! short
sampling!). It gives you the advantage of using less disk and spending less
time
.trr and .xtc are two different file formats, with the latter being
compressed. Therefore, an .xtc file will be significantly smaller than a
.trr
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade,
Dear groamcs user,
A system of mine contains two molecule type of A and B in water. Using
gmx trjconv -f out.xtc -o out.last.5ns.trr I first truncated the last 5ns
of the system's XTC file as a TRR file and just selected the non-water
contents so that the TRR file only has A and B. The TRR file
