[gmx-users] md.log

[Mark Abraham]

On 15/12/2010 10:07 AM, Ramachandran G wrote:
> Hi Itamar,
>      Thanks for your help. Without the md.log file i could able to
> extend the simulation time but i could not able to append to results
> to my old .trr and .edr files.

That is what trjcat and eneconv are for.

Mark

> Rama
>
>
> On Mon, Dec 13, 2010 at 6:39 PM, Itamar Kass<itamar.kass at monash.edu>  wrote:
>> Hi,
>>
>> the log file is not needed for extension. Use something like:
>>
>> grompp -f md_extension.mdp -c MD_01.gro -n system.ndx -p system.top -t
>> MD_01.trr -r MD_01.edr -o MD_02.tpr
>>
>> Itamar
>>
>> On 14/12/10 1:29 PM, Ramachandran G wrote:
>>> Hi gmx-users:
>>>      I am trying to extend my simulation run but unfortunately i
>>> deleted the file md.log. Is there any way i get my md.log file using
>>> the existing .edr or .trr files so that i can proceed further.
>>> Thank you.
>>> Rama
>> --
>>
>>
>> "In theory, there is no difference between theory and practice. But, in
>> practice, there is." - Jan L.A. van de Snepscheut
>>
>> ===========================================
>> | Itamar Kass, Ph.D.
>> | Postdoctoral Research Fellow
>> |
>> | Department of Biochemistry and Molecular Biology
>> | Building 77 Clayton Campus
>> | Wellington Road
>> | Monash University,
>> | Victoria 3800
>> | Australia
>> |
>> | Tel: +61 3 9902 9376
>> | Fax: +61 3 9902 9500
>> | E-mail: Itamar.Kass at monash.edu
>> ============================================
>>
>> --
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>
>