[gmx-users] g_wham error

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> Gard Nelson wrote:
>> Here's my .xvg:
>>
>> # This file was created Mon Mar  8 01:50:07 2010
>> # by the following command:
>> # /opt/apps/intel10_1/mvapich1_1_0_1/gromacs/4.0.5/bin/mdrun_mpi 
>> -multi 31 -deffnm onePREP -px onePREP -np 2976 -maxh 3

Note, too, that this command doesn't make much sense.  By using -deffnm, you 
specify the default input and output file names.  Using -px with the same name 
has no purpose.  Did your files write over each other?  I've never done things 
this way, I will usually specify -deffnm, but in conjunction with something like:

mdrun -deffnm md -pf pullf_md -px pullx_md

That way, there's no ambiguity.  Trajectories, etc. are written to md.* and the 
output pertinent to the pull code is saved in pullf_md.xvg and pullx_md.xvg.

-Justin

-- 
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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

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