[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 <mark.j.abraham at gmail.com> 写道：
> 
> Hi,
> 
> On Sun, Jun 12, 2016 at 3:22 PM YanhuaOuyang <15901283893 at 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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