Bill Ross wrote:
>>>> &wt TYPE='TEMP0', istep1=0, istep2=200,
>>>> value1=0.1, value2=300.0, /
>>>> &wt TYPE='END' /
>>>>
>>> This is fast warming if the system is at all big.
>>>
>
>
>> I've also tried a slower waring in 25000 steps and same result.
>>
>
> At what step did it fail? How many atoms?
>
It fails at step 121 after 0.121 ps. The systems is quite large, it has
aprox 43000 atoms.
> You could also try putting a low-energy restraint on the solute while
> warming.
>
> Bill
>
>
>
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Received on Wed Jun 23 2010 - 04:00:03 PDT
