72 -0.082 0.795 0.592
>> 1CLC HED2 73 -0.245 0.827 0.538
>> 1CLC HED3 74 -0.111 0.846 0.427
>> 1CLC H11 75 -0.949 0.960 0.123
>> 1CLC H12 76 -0.927 0.809 0.037
>> 1CLC H13 77 -0.799 0.929 0
497 0.626 0.495
> 1CLCH3A 81 -0.754 0.495 0.531
> 1CLCHHB 82 -0.785 0.334 0.746
> 0.87600 2.58600 0.73936 0.0 0.0 0.0 0.0
> -0.41322 0.0
>
>
> Could you suggest some
0.334 0.746
0.87600 2.58600 0.73936 0.0 0.0 0.0 0.0
-0.41322 0.0
Could you suggest some possible reasons for the bad result of MD run?
Thank you,
Lu
Original Message ----
Subject: Re: [gmx-users] how to simu
On 7/04/2011 1:55 PM, ZHANG Lu wrote:
> Dear all,
>I am now trying to simulate crystals in Gromacs.
>What I did was to convert the original crystal structure in cif format
> to pdb format and then use genconf to replicate the cells and run MD.
>Is it proper to do it in this way?
It's w
Dear all,
I am now trying to simulate crystals in Gromacs.
What I did was to convert the original crystal structure in cif format
to pdb format and then use genconf to replicate the cells and run MD.
Is it proper to do it in this way? Because the structure I got after MD
run was completely
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