:* Re: [gmx-users] npt equilbration + density
On 2/8/13 10:49 AM, Bahar Mehrpuyan wrote:
> Dear gmx users
>
>
> My system is a single amino acid in water. I use two stage equilibration :
NVT (300 k) and NPT (300k , 1 barr) with position restrain.
>
> NPT simulation were d
)
From: Justin Lemkul
To: Bahar Mehrpuyan ; Discussion list for GROMACS
users
Sent: Friday, February 8, 2013 7:56 PM
Subject: Re: [gmx-users] npt equilbration + density
On 2/8/13 10:49 AM, Bahar Mehrpuyan wrote:
> Dear gmx users
>
>
> My system is a single amino acid in wate
On 2/8/13 10:49 AM, Bahar Mehrpuyan wrote:
Dear gmx users
My system is a single amino acid in water. I use two stage equilibration : NVT
(300 k) and NPT (300k , 1 barr) with position restrain.
NPT simulation were done for 2.4 ns and 1.14 barr was obtained for pressure.
but density is 974.
Dear gmx users
My system is a single amino acid in water. I use two stage equilibration : NVT
(300 k) and NPT (300k , 1 barr) with position restrain.
NPT simulation were done for 2.4 ns and 1.14 barr was obtained for pressure.
but density is 974.031 . is this reasonable?
should i change the
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