[gmx-users] ATP/ADP+Pi

Justin Lemkul jalemkul at vt.edu
Fri Oct 26 17:30:35 CEST 2012

On 10/26/12 11:12 AM, 闪耀星空 wrote:
> GMX-users: I am working with ATP+protein and ADP+Pi+protein  in gromos43a1.ff
> force field,but I  find only ATP parameters in the  aminoacids.rtp file
> .Where can I  achieve the ADP+Pi parameters ???  I  wanted use the parameters
> from((http://www.pharmacy.manchester.ac.uk/bryce/amber)  )   but it seemed

These parameters are for use with an AMBER force field, so indeed they are not 
appropriate for combining with Gromos96 43A1.

You either need to choose a force field that already describes the species of 
interest (AMBER seems to be a reasonable choice), or you need to derive 
parameters for anything that's missing yourself (not an easy task).




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


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