[gmx-users] water simulation

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 25 12:19:01 CEST 2009

abhijit kayal wrote:
> Hi everyone,
>                I am new to the GROMACS.In GROMACS there is a example of 
> water(spc model).But  after the command grompp -the output file 
> water.tpr should generate.But it is not giving the output.So what kind 
> of changes have to be done in grompp.mdp,topol.top, files.Please reply.

No clue.  We can't get inside your head to know what's going on.  Your first 
resources should always be the wiki site:


followed by searching the list archive for your problem:


If you cannot find an answer to your problem, then post a *complete* description 
of what's going on - include relevant input/output (exact command line issued, 
the actual error message you received, etc).  Until then, you won't get any 
useful advice.


>                                                            Abhijit Kayal
>                                                             IIT Delhi
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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