[gmx-users] pdb2gmx error

shyamala iyer shyamala.iyer at gmail.com
Tue Mar 11 22:38:05 CET 2008


Hi,

I have used gromacs simulations before for protein-small molecule. I
have not seen this following error previously.
All of a sudden, when I run pdb2gmx on my protein file, I get this
error below.  I did not make any chages to the way my machine is set
up or other gromacs related settings, so I am a bit confused about
this error.
--------------------------------------------------
Program pdb2gmx, VERSION 3.3.1
Source code file: futil.c, line: 537

Fatal error:
Library file ffgmx.rtp not found in current dir nor in default directories.
(You can set the directories to search with the GMXLIB path variable)
-------------------------------------------------
I would really appreciate it if someone could help me some information
as to what directories I would have to set to search with GMXLIB path
variable.
Also, any insights regarding why this particular error can occur when
pdb2gmx has worked error free before would be very helpful.


Thanks,
Shyamala



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