[gmx-users] NPT restarts without .edr, can the simulations be used anyway?

[Matteus Lindgren]

Hi all

 

I am new to gromacs and despite my efforts in reading tutorials, the manual
and this mailing list I managed to make errors when restarting (continuing)
some NPT MD simulations. 

I have continued my simulation runs with grompp but with an mdp-file lacking
the tinit, init_step, unconstrained_start options. Also, I did not supply an
.edr file to grompp, just the previous .trr file. 

The simulations are protein in explicit solvent simulations with
Parrinello-Rahman and nose-hoover PT control. Hydrogens are constrained as
well as the SPCE water molecule. They will be analyzed in terms of solvent
and protein dynamics and perhaps forces. 

 

I guess the simulations can´t be used but perhaps you can give me some
insight into what effects the errors might have had.

 

Thank you

 

Matteus Lindgren 

Graduate student 

 

Department of Chemistry
Umeå University
SE-901 87 Umeå, Sweden
Tel: +46 (0)90 786 53 68
e-mail:  <mailto:barbara.addario at chem.umu.se> matteus.lindgren at chem.umu.se

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080829/992cea1a/attachment.html>