Thanks for your replies.
1- I need bond and charge info along with position and velocity ones.
All change during the MD simulation required a reactive force field rather
than
traditional one.
2- How one can construct a tpr for a system in which bonds/charges change
when it's evolved?
Best,
On Mon, Dec 23, 2013 at 8:43 PM, Rasoul Nasiri nasiri1...@gmail.com wrote:
Thanks for your replies.
1- I need bond and charge info along with position and velocity ones.
All change during the MD simulation required a reactive force field rather
than
traditional one.
2- How one can
Hi Raoul,
You can also convert it to .gro or .pdb and do the analysis on that.
Scriptwise that's trivial.
Cheers,
Tsjerk
On Sat, Dec 21, 2013 at 10:12 PM, Rasoul Nasiri nasiri1...@gmail.comwrote:
Dear all,
Is there any available script/Tcl in order to convert a x,y,z trajectory
Hi,
Constructing a .tpr is covered many GROMACS tutorials you can find. What is
particular about your case that you do not have one from doing the
simulation?
Mark
On Mon, Dec 23, 2013 at 9:40 AM, Rasoul Nasiri nasiri1...@gmail.com wrote:
Many thanks Tsjerk,
Let me ask another question. As
