Hi, Vineet,
Velocity is located in the 2nd half of your restrt file. Please see
http://amber.scripps.edu/formats.html#restart. The unit of velocity is
on the same page (angstroms per 1/20.455ps).
I'm just curious why the unit is not per ps.
Guanglei
Vineet Pande wrote:
> Thanks Guanglei..
> In any case if its a restrt file from a relaxation (MD), where do I find
> velocity info, what are the dimensions (units) of this velocity ......
> Cheers
> V
>
>>
>> Hi, Vineet,
>>
>> If you mean minimization (imin = 1), then you won't have velocities
>> information in your restrt file. If you mean relaxation, then the
>> velocity information can be read with irest = 1 and ntx = 7.
>>
>> Guanglei
>>
>> Vineet Pande wrote:
>>
>>> Dear Amber users:
>>> I would like to know where is the velocity information written in the
>>> (-r restrt) file, and what are its units...thats just for curiosity.
>>> But..imagine I run a short MD with high restraints on solute (i.e.
>>> just solvent MD) , and then I (just) minimize the solute
>>> gradually....do the output coordinates (-r type) of these minimized
>>> files have velocity info.? Do velocities change when minimizing
>>> things in NPT ensemble? This is because then I need to do
>>> equilibration and I might use ntx=7, to read velocities from previous
>>> runs...
>>>
>>> Thanks,
>>> Vineet
>>>
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>
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Received on Wed Mar 16 2005 - 16:53:01 PST
