[gmx-users] trjconv problem for two groups

[Justin A. Lemkul]

Liu Shiyong wrote:
> Dear all, 
> 
>  I tried to output protein-ligand complex from trr file .
>  Could I select both Group 2 and Group 12 at the same time ?
> 
>  Or I have to run this command for every group , respectively?
> 

Use make_ndx to merge the groups and pass the index file to trjconv.

-Justin

>  
> Select group for output
> Opening library file /usr/share/gromacs/top//aminoacids.dat
> Group     0 (      System) has 253787 elements
> Group     1 (     Protein) has  3403 elements
> Group     2 (   Protein-H) has  2655 elements
> Group     3 (     C-alpha) has   328 elements
> Group     4 (    Backbone) has   984 elements
> Group     5 (   MainChain) has  1313 elements
> Group     6 (MainChain+Cb) has  1623 elements
> Group     7 ( MainChain+H) has  1627 elements
> Group     8 (   SideChain) has  1776 elements
> Group     9 ( SideChain-H) has  1342 elements
> Group    10 ( Prot-Masses) has  3403 elements
> Group    11 ( Non-Protein) has 250384 elements
> Group    12 (         DRG) has    28 elements
> Group    13 (         SOL) has 250356 elements
> Group    14 (       Other) has 250384 elements
> Select a group: 
> 
> Best 
> Shiyong
> 
> -- 
> Shiyong Liu
> ------------------------------------------------------------------
> Biomolecular Physics and Modeling Group, Department of Physics,
> Huazhong University of Science and Technology, Wuhan 430074, Hubei, China
> Tel：86-27-87558335-805
> ------------------------------------------------------------------
> Chinese Version:
> ------------------------------------------------------------------
> 刘士勇
> 华中科技大学物理学院  生物物理模建小组
> 湖北省武汉市洪山区珞瑜路1037号
> 邮编：430074
> 电话：86-27-87558335-805
> -------------------------------------------------------------------
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================