[gmx-users] Numbering coordinate file

[Dallas Warren]

Sounds like you are getting .pdb and .gro file formats mixed up.

http://www.gromacs.org/Documentation/File_Formats/.pdb_File

http://manual.gromacs.org/online/gro.html

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
+61 3 9903 9304
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail. 


> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of
> Mihaela Drenscko
> Sent: Monday, 23 June 2014 9:37 AM
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Numbering coordinate file
> 
> Hello:
> 
> I have the following instruction about numbering a coordinate file:
> 
> Coordinate files must be numbered consecutively from 1.
> This is how the beginning of my file looks like:
> CRYST1  100.000  100.000  138.256  90.00  90.00  90.00 P 1           1
> ATOM      1  N   POPC   0     -22.909  46.347  20.916  0.00  0.00
> L11
> ATOM      2  C12 POPC   0     -23.126  45.394  19.735  0.00  0.00
> L11
> 
> It looks like I started numbering at 1, but I get an error:
> "file does not have the number of atoms on the second line"
> 
> What does it mean? How do I fix it?
> 
> Thank you,
> 
> Mihaela
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