[gmx-users] problem with inflategro

[Justin Lemkul]

On 3/6/18 7:50 AM, kordzadeh at aut.ac.ir wrote:
> Hi all
>
> when I used inflategro in KALP in DPPC tutorial, I had no problem,
>
> but in my system I have a receptor in bilayer , I have 1152 DPPC when I use inflategro in systeminflated.gro file some of lines is duplicated, this happens for 200 DPPC, as follow:
>
> 35DPPC          0  1716.798  16.173   4.117
>
>     35DPPC    C1 1701  20.679  15.409   8.337
>
>     35DPPC          01717.798  16.343   4.156
>
>     35DPPC    C2 1702  20.849  15.448   8.504
>
>     35DPPC          01718.798  16.296   4.317
>
>     35DPPC    C3 1703  20.802  15.609   8.336
>
>     35DPPC          01719.798  16.306   4.173
>
>     35DPPC    N4 1704  20.812  15.465   8.363
>
>    
>
> what is wrong? what can I do? should I clear copied lines manually?

No, you should figure out why this bad formatting occurred. I have never 
seen the script do anything like this. Is your input .gro file formatted 
properly?

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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