Thank you Mark,
My Bad. Now fixed.
Hope the simulations I did before were not affected, I had defined
atomtypes with the correct mass in the .itp file used.
Sujith
On Wed, May 21, 2014 at 12:59 AM, Mark Abraham mark.j.abra...@gmail.comwrote:
Probably garbage in, garbage out. However
The simulation uses the .itp contents, which goes into the .tpr. But in
general the other tools either don't read that part of the .tpr, or you
didn't give it to them in the first place (so they make do with
atommass.dat).
Mark
On Wed, May 21, 2014 at 1:53 PM, sujithkakkat .
Hello,
I am working on a water-methane system with OPLSAA for methane and
TIP4P/Ice for water.
What I find strange is that after solvating the methane molecule with water
(tip4p/ice) using the genbox routine, the density appears to be very high
at 1661.04 (g/l) . The number of water molecules
Probably garbage in, garbage out. However you're measuring the density
probably depends on share/top/atommass.dat, which relies on matching atom
names to infer atom types and thus masses. If your atom names don't follow
its assumptions... at least some tools warn about this in the output. Did
the
