John Shultz wrote:
I modified the .mdp file, created a full system tpr, then ran it
through tpbconv, then ran mdrun using the original xtc. It says the
atom numbers don't match.
mdrun -rerun md.xtc -v -s lig.tpr
---
Program mdrun, VERSION 4.
I modified the .mdp file, created a full system tpr, then ran it
through tpbconv, then ran mdrun using the original xtc. It says the
atom numbers don't match.
mdrun -rerun md.xtc -v -s lig.tpr
---
Program mdrun, VERSION 4.0.5
Source code file: m
John Shultz wrote:
Justin,
Only problem is I need to change this parameter
energygrps
to track the energy on specific groups in the simulation. Is there a
way to modify the simulation parameters to track these energies?
Modify the .mdp file the way you need to, create a full-system .tpr fi
Justin,
Only problem is I need to change this parameter
energygrps
to track the energy on specific groups in the simulation. Is there a
way to modify the simulation parameters to track these energies?
On Sun, May 23, 2010 at 5:07 PM, Justin A. Lemkul wrote:
>
>
> John Shultz wrote:
>>
>> I want
John Shultz wrote:
I want to run a subset of an original trajectory. I know how to get
the tpr consisting of the subset. How do I modify the simulation with
a new mdp file and then run the mdrun? I was referencing these
instructions
If you have a .tpr file, then the .mdp file is a step backw
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