On 3/6/18 7:50 AM, kordza...@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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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