Thank you for the answer, but i have a question: is that means i have
to create a tempi and tempi_atomselect in my input files to specify the
temperatures?
Thanks
Fer
On Wed, 15 Jun 2011 16:00:04 -0700, "Ross Walker"
<ross.rosswalker.co.uk> wrote:
> Hi Fernando,
>
> Unfortunately there is no 'automated' way to do this, however, it
> would not be too difficult to code something in.
>
> See the function setvel in dynlib.f. This is called in the case when
> you are not doing a restart. You can call the atommask function from
> within here to process a mask of your choice then modify the atoms
> that come back from the mask within setvel depending on what you want
> their velocities (and ultimately temperature) to be.
>
> All the best
> Ross
>
>> -----Original Message-----
>> From: Fernando Martín García [mailto:fmgarcia.cbm.uam.es]
>> Sent: Wednesday, June 15, 2011 7:31 AM
>> To: amber.ambermd.org
>> Subject: [AMBER] System temperature
>>
>> Dear Amber users:
>>
>> I have a question about the assignment of temperature of the
>> system:
>> is
>> there any possibility to assign different temperatures to different
>> parts of the system? I mean, for example, give a high temperature
>> to a
>> ligand and a "room temperature" to the protein, using two different
>> mask
>> for the system.
>>
>> Thanks
>>
>> --
>> ==============================================
>> FERNANDO MARTIN GARCIA
>> GRUPO DE MODELADO MOLECULAR - LAB 312.1
>> CENTRO DE BIOLOGíA MOLECULAR SEVERO OCHOA
>> C/ NICOLáS CABRERA, 1.
>> CAMPUS UAM. CANTOBLANCO, 28049 MADRID. SPAIN.
>> TEL: (+34) 91-196-4662 FAX: (+34) 91-196-4420
>> ==============================================
>>
>> _______________________________________________
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>
>
> _______________________________________________
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--
==============================================
FERNANDO MARTIN GARCIA
GRUPO DE MODELADO MOLECULAR - LAB 312.1
CENTRO DE BIOLOGíA MOLECULAR SEVERO OCHOA
C/ NICOLáS CABRERA, 1.
CAMPUS UAM. CANTOBLANCO, 28049 MADRID. SPAIN.
TEL: (+34) 91-196-4662 FAX: (+34) 91-196-4420
==============================================
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Received on Thu Jun 16 2011 - 02:30:03 PDT
