[gmx-users] re: help for gromacs tools

[David van der Spoel]

On Thu, 2002-11-28 at 02:03, bxiong wrote:
> Dear    David & all:
> thanks, David. I write a small program to cat the all *.ego.pdb file to the one *.pdb , each has a MODEL 1(2,...) begin with the ATOM and end with ENDMDL. but I don't know how the gromacs tools work?
> 1,  is the tpr  necessary?  and I find the *.tpr can use other file format (such as pdb ....). If It can use the pdb format,  I think the question become easy.
> 2,  and if I provide a correct *.idx file. It can work well?
> thank you !! 
If you have the correct pdb file format (with right ordering) you are
fine. If you have a pdb file with incorrect ordering you have to wwrite
the .ndx file and run trjconv to reorder the pdb file.
> 
> 	
> 
> Best regards for you!
> 
> ****************************************************************
>        You may be disappointed if you fail, 
>        but you are doomed if you don't try.
> 
>  Shanghai Institute of Materia Medica, Chinese Academy of sciences　　　　　　　
>  	Drug Discovery Design Center 			
> 		
> 　	Bin Xiong
> 	bxiong at mail.shcnc.ac.cn　　　　　
> 
> *****************************************************************
> 　　　　　　　　　　2002-11-28
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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