[gmx-users] itp file for trehalose

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Tue May 3 21:37:10 CEST 2011

Thank you Nishap for the references and Justin for pointing out the issues with the dihedral angles. 



ABEL Stephane 175950 wrote:
> Dear All, 
> I am looking for a topology file (*.itp) for trehalose for simulations with the GROMOS53A6 (or more recent). Does someboby know where I can find it? 

It is a building block in the 53a5/53a6 parameter sets, so pdb2gmx can build the 
topology.  Do be aware that there appear to be some problems with (at least) one 
weird dihedral (http://redmine.gromacs.org/issues/668).  I have contacted the 
Gromos developers about this, but have yet to receive a reply.


> Thank you in advance for your help
> Stéphane
> ------------------------------ 
> Stéphane Abel, PhD 
> CEA Saclay 
> 91191 Saclay, FRANCE 
> URL: http://www.st-abel.com
> ------------------------------


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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