From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Dec 08 2021 - 19:05:58 CST
Quoting from the link I sent:
When the Colvars module is initialized in NAMD, the *colvarsInput* keyword
can be used to give the name of the state file. After initialization, a
state file may be loaded at any time with the Tcl command *cv load*.
So it's up to your preference which one to use based on how your script is
organized.
Skipping coor, vel and xsc files will not restart the system: you will need
those as well.
Giacomo
On Wed, Dec 8, 2021 at 6:19 PM Ashutosh Shandilya <scfbioiitd_at_gmail.com>
wrote:
>
> or *cv load oldjob.colvars.state* in the eABF input file.
>
> Thanks,
> Ashutosh
>
> On Wed, Dec 8, 2021 at 6:16 PM Ashutosh Shandilya <scfbioiitd_at_gmail.com>
> wrote:
>
>> Thanks for your reply, just one quick question, so I don't need any of
>> the three files required for restarting the job. So where shall I use
>> (write in the config file) this colvars.state file to restart the job and
>> what would be the command for that. The link provided says writing
>> *cv save*
>>
>> Kindly help,
>>
>> Many thanks,
>> Ashutosh
>>
>> On Wed, Dec 8, 2021 at 5:57 PM Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
>> wrote:
>>
>>>
>>> https://urldefense.com/v3/__https://colvars.github.io/colvars-refman-namd/colvars-refman-namd.html*sec:colvars_input__;Iw!!DZ3fjg!o5F2MtV-gzhNMjeW5R6U4o2GhGvlbsOOVcGs8TrUIz4Y3LaZZlNrKn9rCTRATaY75A$
>>>
>>> On Wed, Dec 8, 2021 at 5:52 PM Ashutosh Shandilya <scfbioiitd_at_gmail.com>
>>> wrote:
>>>
>>>> Dear Users,
>>>>
>>>> To restart eABF job do we need to use xx.colvars.state file generated
>>>> after each run or like normal restart format
>>>>
>>>> bincoordinates ./${runold}-restart.coor
>>>>
>>>>
>>>> binvelocities ./${runold}-restart.vel
>>>>
>>>>
>>>> extendedSystem ./${runold}-restart.xsc
>>>>
>>>>
>>>> As I was looking online we have to use colvars.state file, so where
>>>> shall I put in the input file.
>>>>
>>>>
>>>>
>>>>
>>>> Many thanks,
>>>>
>>>> Ashutosh
>>>>
>>>
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