[gmx-users] restart REMD

[mu xiaojia]

try put -s before -deffnm
 mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append

On Sun, May 20, 2012 at 4:50 PM, Tomek Wlodarski
<tomek.wlodarski at gmail.com>wrote:

> Hi Francesco,
>
> Thanks!
> However, it does not work with my case..
>
> tomek
>
> On Sun, May 20, 2012 at 1:47 PM, francesco oteri <
> francesco.oteri at gmail.com> wrote:
>
>> Hi,
>> usually I use something like:
>>
>> mdrun_mpi -v -deffnm topol_  -multi 72 -replex 1000   *-cpt*
>> *
>> *
>> gromacs is smart enough to understand that it has to load topol_1.cpt
>> topol_2.cpt   ecc.ecc
>>
>>
>> Anyway, you can do a small test, i.e. using 5 replicas and stopping you
>> simulation after a few seconds
>>
>>
>> Francesco
>>
>> 2012/5/20 Tomek Wlodarski <tomek.wlodarski at gmail.com>
>>
>>>  Hi,
>>>
>>> I am running REMD simulation:
>>>
>>> mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000
>>>
>>> I am getting files with name like -s* (for example -s1.trr)
>>>
>>> How now I could restart this simulation?
>>> I know that for regular MD simulation only I need -cpi cpt_file_name
>>> --append to add, but what with REMD simulation (I have cpt file: for
>>> example  -s1_prev.cpt?)
>>>
>>> Something like: -cpi "-s" ??
>>> Thanks for suggestions!
>>> Best!
>>>
>>> tomek
>>>
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>>
>>
>>
>> --
>> Cordiali saluti, Dr.Oteri Francesco
>>
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>
>
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