Putting it another way, I would likely start fresh from my last restrt
with ig=-1, or rerun if I wanted tidyness.
Bill
On 8/16/16 12:12 PM, Bill Ross wrote:
> The 'ig' value determines where the random number generator starts, so
> if the run restarts in the middle with ig from the beginning, the random
> numbers for the first part of the run will repeat.
>
> Is perfect reproducibility important?
>
> Bill
>
>
> On 8/16/16 9:43 AM, DmitryASuplatov wrote:
>> Dear Amber users,
>>
>> I want to continue a crushed run. I use Langevin thermostat.
>> Do I understand correctly that in order to continue the trajectory
>> exactly as it would have ran if no crush occurred I need:
>>
>> - offset "nstlim" for the remaining number of steps
>> - set "ig" to the exact value used in the previous run (if I used -1 in
>> the previous run then I have to open the .out file and look for the
>> particular ig value there).
>>
>> Please comment.
>>
>> Thank you for your time.
>> Best,
>> Dmitry
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 16 2016 - 13:00:02 PDT
