[gmx-users] Reading XTC files from fortran90

Mark Abraham Mark.Abraham at anu.edu.au
Mon Oct 1 10:27:09 CEST 2007

Jones de Andrade wrote:
> Hi Mark.
> Wait a second, you mean that editconf would allow me to have both 
> charges and masses on a .pdb file directly from command line (having 
> other matters asking for my presence absolutelly now, so please forgive 
> me if this message becomes somehow strange)

No, nobody said that. Please read free advice carefully, since there's 
no better way to annoy the giver than to not be understood when they've 
expressed an idea clearly.

> So, I would have atom names, 


> number of molecules types, 


> number of molecules of each type, 


 > number of atoms of each molecule type,


> coordinates, 



Yes, if you use the right editconf option

and masses on a .pdb file, correct?


> But, still, where could I then easilly get the box type and sizes, as 
> well as simulation times?

The .xtc file, the .edr file...

> Thanks a lot for all the help, and sorry for this punctual hurry here.


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