Thank you!
On Mon, Jul 15, 2013 at 6:29 PM, Justin Lemkul wrote:
>
>
> On 7/15/13 8:56 AM, rajat desikan wrote:
>
>> I guess, the more important question is whether the checkpoint file stores
>> the previous checkpoints as well. If it stores only the last checkpoint at
>> 20 ns, then I guess th
On 7/15/13 8:56 AM, rajat desikan wrote:
I guess, the more important question is whether the checkpoint file stores
the previous checkpoints as well. If it stores only the last checkpoint at
20 ns, then I guess there is no way to rerun from 18 ns.
It does not. Checkpoints are recycled every
On 7/15/13 8:52 AM, rajat desikan wrote:
Hi Justin,
The checkpoint file has gone on to 20 ns. If I do a rerun, the simulation
will finish in one step.
You need a checkpoint file that corresponds to a good frame before the
corruption. If you don't have that, you can't fix the broken traject
I guess, the more important question is whether the checkpoint file stores
the previous checkpoints as well. If it stores only the last checkpoint at
20 ns, then I guess there is no way to rerun from 18 ns.
I do not store a .trr because of space constraints and hence I do not have
the velocities.
Hi Justin,
The checkpoint file has gone on to 20 ns. If I do a rerun, the simulation
will finish in one step.
On Mon, Jul 15, 2013 at 6:11 PM, Justin Lemkul wrote:
>
>
> On 7/15/13 8:38 AM, Rajat Desikan wrote:
>
>> Hi,
>> I have a 20 ns long trajectory which has become corrupted beyond 18ns. I
On 7/15/13 8:38 AM, Rajat Desikan wrote:
Hi,
I have a 20 ns long trajectory which has become corrupted beyond 18ns. I
have the full checkpoint file. Is there any way I can use mdrun and the .cpt
to rerun the simulation from 18ns and append it to the current .xtc (After I
have clipped the part b
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