[gmx-users] double precision

Justin A. Lemkul jalemkul at vt.edu
Fri Aug 28 16:44:27 CEST 2009

abhijit kayal wrote:
> Hi,
> I am going to do the normal mode analysis of 1OMB.pdb.For this purpose I 
> have to run the GROMACS in double precision .For this i went through the 
> manual and made necessart changes in .mdp file.But when I gave grompp_d 
> it showed like this
> [abhijit at SCFBioServer 1omb]$ grompp_d -v -f em.mdp -c b4em.gro -o em.tpr 
> -p 1OMB.top
> -bash: grompp_d: command not found.
>                  I am using GROMACS 4.0.4 version .So my question is why 
> it showed like this.

Did you specify --program-suffix=_d when doing the double-precision installation?


> Thank you
> 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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