[gmx-users] Topology files for OPLSAA and RESP charges

Nicolas Sapay nicolas.sapay at cermav.cnrs.fr
Wed May 26 09:52:14 CEST 2010


I just read your message... As far as I know, the RESP charge method is 
mainly employed forthe AMBER force field and associated (GLYCAM, GAFF, 
etc). I would check first that RESP is compatible with the method 
employed to develop OPLS-AA. Note that the AmberTools provide some 
scripts to calculate RESP charges. I have also used the RED server 
(http://q4md-forcefieldtools.org/REDS/), which is quite convenient when 
you want to take into account different conformations of a same 
molecule. In all cases, you will need to provide to those tools the 
molecular electrostatic potential of your molecule. None of this tools 
can generate a Gromacs topology file, however.


Tanos C. C. Franca a écrit :
>    Dear GROMACS users,
>    I'm trying to start running jobs using RESP charges and OPLSAA 
> force field but I am facing problems to generate the RESP charges and 
> the topology files for the OPLSAA force field. Does someone knows a 
> software to calculate the RESP charges for the ligands and/or, also, 
> to generate the .itp files for OPLSAA ?
>    With the best regards,
>    Tanos C. C. Franca.
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