On 7/9/13 7:14 AM, Shima Arasteh wrote:
I tried the tpr file for -s, but doesn't make difference.
g_select -s npt_6.gro -f md_0_1.trr -select 'resname SOL and within 0.01
of (3.6, 3.6, 6.3)' -seltype res_com -selrpos res_com -os
Would you please give me suggestions? I found some resemble com
but didn't find the problem with my command.
Thanks in advance.
Sincerely,
Shima
- Original Message -
From: Justin Lemkul
To: Discussion list for GROMACS users
Cc:
Sent: Monday, July 8, 2013 9:14 PM
Subject: Re: [gmx-users] Get some specific frames of traj
On 7/8/13 7:50 AM,
On 7/8/13 7:50 AM, Shima Arasteh wrote:
Thanks for your earlier suggestions.
I used the command
g_select -s npt_6.gro -f md_0_1.trr -select 'resname SOL and within 0.1 of
(36.0, 36.0, 63.0)' -seltype res_com -selrpos res_com -os
to find water molecule around a specified coordinate. But I get
ay, July 7, 2013 9:45 PM
Subject: Re: [gmx-users] Get some specific frames of traj
On 7/7/13 1:14 PM, Shima Arasteh wrote:
> Dear gmx users,
>
> I have a 10 ns simulation trajectory, and like to get some particular frames
> of it. In fact I want to find the frames in which a s
On 7/7/13 1:14 PM, Shima Arasteh wrote:
Dear gmx users,
I have a 10 ns simulation trajectory, and like to get some particular frames of
it. In fact I want to find the frames in which a specified coordinate is filled
with a water molecule, and then pick that frame as an initial structure for
Dear gmx users,
I have a 10 ns simulation trajectory, and like to get some particular frames of
it. In fact I want to find the frames in which a specified coordinate is filled
with a water molecule, and then pick that frame as an initial structure for the
next steps.
Is there any script implem
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