Re: [gmx-users] Extending the REMD

[YanhuaOuyang]

Dear Mark,
Sorry to disturb you again. What you mean is that the option “reseed 
-1” is used only once at the first start of REMD and I do not need to use it 
again for the forthcoming extended REMD simulation ? I wonder why?

> 在 2016年6月12日，下午10:53，Mark Abraham  写道：
> 
> Hi,
> 
> On Sun, Jun 12, 2016 at 3:22 PM YanhuaOuyang <15901283...@163.com> wrote:
> 
>> Dear Gromacs users,
>> 
>> I want to extend my REMD simulation to another 2 ns after a short REMD is
>> completed with Gromacs 5.0.2
>> 
>> my commands:
>> gmx convert-tpr -s previous.tpr -extend 2000 -o next.tpr
>> gmx mdrun -s next.tpr -cpi state.cpt -multi 30 -replex 1000 -reseed -1
>> 
>> I wonder if the option “-reseed -1” is needed again when extending the
>> REMD?
>> 
> 
> No
> 
> And how about the option: -e .edr, -c .gro, -g .log, are these options
>> necessary?
>> 
> 
> No.
> 
> Mark
> 
> 
>> Best regards,
>> Ouyang.
>> --
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>> 
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>> posting!
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Re: [gmx-users] Extending the REMD

[Mark Abraham]

Hi,

On Sun, Jun 12, 2016 at 3:22 PM YanhuaOuyang <15901283...@163.com> wrote:

> Dear Gromacs users,
>
> I want to extend my REMD simulation to another 2 ns after a short REMD is
> completed with Gromacs 5.0.2
>
> my commands:
> gmx convert-tpr -s previous.tpr -extend 2000 -o next.tpr
> gmx mdrun -s next.tpr -cpi state.cpt -multi 30 -replex 1000 -reseed -1
>
> I wonder if the option “-reseed -1” is needed again when extending the
> REMD?
>

No

And how about the option: -e .edr, -c .gro, -g .log, are these options
> necessary?
>

No.

Mark


> Best regards,
> Ouyang.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
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[gmx-users] Extending the REMD

[YanhuaOuyang]

Dear Gromacs users,

I want to extend my REMD simulation to another 2 ns after a short REMD is 
completed with Gromacs 5.0.2

my commands:
gmx convert-tpr -s previous.tpr -extend 2000 -o next.tpr
gmx mdrun -s next.tpr -cpi state.cpt -multi 30 -replex 1000 -reseed -1

I wonder if the option “-reseed -1” is needed again when extending the REMD? 
And how about the option: -e .edr, -c .gro, -g .log, are these options 
necessary?

Best regards,
Ouyang.
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