Thank you Nishap for the references and Justin for pointing out the issues with the dihedral angles.
Bye Stéphane 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. -Justin > > Thank you in advance for your help > > Stéphane > > ------------------------------ > Stéphane Abel, PhD > CEA Saclay > DSV/IBITEC-S/SB2SM & CNRS URA2096 > 91191 Saclay, FRANCE > URL: http://www.st-abel.com > ------------------------------ > > -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ========================================
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