[gmx-users] Understanding about grompp and tpbconv

Justin A. Lemkul jalemkul at vt.edu
Fri Sep 5 14:25:11 CEST 2008

sudheer babu wrote:
> Hi gmx-users,
> I have doubt about grompp and tpbconv commands. I am telling like this
> If I run grompp each time with interval of 1ns until 10ns md 
> simulations, considered as one system. By using tpbconv eachtime with 
> same interval time 1ns unitl 10ns simulation considered as a another 
> system. Both of these systems contain same molecules,number of 
> atoms,parameters except using grompp and tpbconv.  Now these two systems 
> make any difference in RMSD and other analysis.
> It seems grompp should use only when change in the parameters or else  
> can use tpbconv for extending the run
> am i right?

If you are seeing different results, we can only assume that you've got 
something inconsistent between the two systems.  Without seeing the exact 
commands you fed grompp and tpbconv, as well as the contents of the .mdp file 
passed to grompp, it is hard to say.


> Thanks alot for your any suggestions
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list