Hi,
Indeed, it's the 'box-gets-lost-bug'. It happens with the tutorial
because it was written for an earlier gromacs version. There's an
updated one for 4.5.5 at http://md.chem.rug.nl/~mdcourse/molmod2012/
Although I'll check again if that bug may still cause problems... If
you stick to .gro form
On 7/5/12 5:51 PM, jonas87 wrote:
Protein-water.pdb has the following line:
CRYST1 75.324 75.324 75.324 60.00 60.00 90.00 P 1 1
But after adding the NA/CL ions with genion the CRYST1 line is missing
entirely from the output file protein-solvated.pdb
Could this be because of
Protein-water.pdb has the following line:
CRYST1 75.324 75.324 75.324 60.00 60.00 90.00 P 1 1
But after adding the NA/CL ions with genion the CRYST1 line is missing
entirely from the output file protein-solvated.pdb
Could this be because of the bug u mentioned?
I'm using the lat
On 7/5/12 5:05 PM, jonas87 wrote:
I'm following the tutorial exactly. Even have my files named the same way.
The contents of my minil.mdp (pcb is changed from no to xyz right before
running the energy minimazation of the solvated system):
title = Energy Minimization ; Title of run
I'm following the tutorial exactly. Even have my files named the same way.
The contents of my minil.mdp (pcb is changed from no to xyz right before
running the energy minimazation of the solvated system):
title = Energy Minimization ; Title of run
cpp = /lib/cpp ; Prep
5 matches
Mail list logo
