From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Aug 22 2012 - 04:37:57 CDT
Do you mean that, for instance, parm7 or charmm27, are not for high
pressure? Otherwise, "physiological conditions" are not only at
300K/1bar. Think to deep-sea organisms: if they were internally at
such conditions, they would be simply squeezed.
chiendarret
On Wed, Aug 22, 2012 at 10:05 AM, Jernej Zidar <jernej.zidar_at_gmail.com> wrote:
> Dear Sir,
> Doing simulations at such high pressure doesn't make any
> (bio)physical sense as these conditions are really far from the
> physiological conditions.
>
> Best,
> Jernej
>
> On Wed, Aug 22, 2012 at 4:02 PM, Francesco Pietra <chiendarret_at_gmail.com> wrote:
>> Hi all:
>>
>> I was scanning - with little success - NAMD mailing list for
>> equilibration of water-solvated proteins at relatively high pressure,
>> say 100 bar and 285K.
>>
>> Any experience, in particular to the best flags for such conditions?
>> What about the pressure fluctuation due to the scarce compressibility
>> of the medium under such conditions?
>>
>> thanks
>>
>> francesco pietra
>>
>
>
>
> --
> Windows: Re-Boot, Linux: Be-Root.
>
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