[gmx-users] Converting of itp topology files

James Starlight jmsstarlight at gmail.com
Thu Nov 10 12:43:06 CET 2011


The problem is that my .itp done for  old gromos ff consist of parameters
for molecule wich has some specific groups wich not preset in the gromos96
ff so pdb2gmx is not good decision :)

By the way I'm intresting what changes were done in the dihedrail terms
since gromos87 ff.
E.g I found topology wich consist of parameters for D-amino asids and I
want to compare it with L-analogs in gromos96 to find possibe way to make
such parametrisation in the gromos96


2011/11/10 Mark Abraham <Mark.Abraham at anu.edu.au>

> On 10/11/2011 9:30 PM, James Starlight wrote:
>> Dear Gromacs Users!
>> I need tto convert topology.itp fule  made for my molecule for the old
>> gromos87 force field to the form wich would be suitable for the simulation
>> with the gromos96 force field.
>> What  main corrections should I do in my existing .itp topology?
> Use pdb2gmx with gromos96 to find out the form of the solution. Then adapt
> as necessary.
> Mark
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