Yes I’m using the Langevin thermostat. So does that mean if I save my MD half way but also keep it running, when I restart another one from the saved restart file, the new trajectory will always be different from the one that kept running?
What if I wanted to exactly reproduce the continuous trajectory from the half-way saved restart frame?
Thanks!
> On Feb 2, 2021, at 8:43 PM, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
>
> Are you using a Langevin integrator? the random seed initializes the
> numbers for the "random" collision forces of the integrator.
>
>> On Tue, Feb 2, 2021 at 9:16 PM Liao <liaojunzhuo.aliyun.com> wrote:
>>
>> Dear Amber community,
>>
>> I have a question regarding the random start seed: so if I’m continuing an
>> MD run using a restart file with velocity, in the mdin setting the random
>> seed still seems to be effective. Why is this the case? If all my
>> velocities are given, what’s being perturbed here?
>>
>> Thanks!
>>
>> _______________________________________________
>> 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 Feb 02 2021 - 20:00:02 PST
