[gmx-users] box size & continuing the previous energy minimization

[Terry]

On Fri, Dec 24, 2010 at 8:12 AM, Amit Choubey <kgp.amit at gmail.com> wrote:

>
>
> On Thu, Dec 23, 2010 at 2:41 PM, mustafa bilsel <mfbilsel at gmail.com>wrote:
>
>> Hi,
>>
>> 1. How can I learn the box shape and size of a completed simulation?
>>
>
> check the end of the resulting gro file .
>
>
>> 2. I want to keep going the previous completed energy minimization by
>> increasing nsteps. How can I do this?
>>
>
> increase in nsteps, and may be the tolerance too.
>
>
>>
>> Actually, you need to start from the output .gro file, and *decrease* the
"emtol" value, if your previous minimization converged.

Terry


> Best wishes
>> Mustafa
>>
>>
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>
>
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