[gmx-users] RE:Problem about *FF

Andreas a.kukol at herts.ac.uk
Mon Mar 17 09:50:25 CET 2008

Dear sudheer,

It is a well known problem that the united atoms lipid forcefield based on 
Berger et al, which is incorported into ffgmx (the Gromos87 forcefield) gives 
good results for lipid bilayers, but it is outdated for proteins.

The only solution at the moment is to use an all atom forcefield for which good 
lipid parameters are available (i.e. Amber, CHARM, OPLS) or develop new lipid 
models for the current Gromos55a6 forcefield.

Best regards

sudheer babu wrote:
> sudheer babu wrote:
>  > H sudheer babu wrote:
>  > Hi gmx-users,
>  > I used deprecated FF for protein in water simulation and ran
>  > minimisation, equilibration and production. After finishing protein
>  > inserted into POPC bilayer, which has ffgmx.itp.
>  > I thought POPC contain deprecated FF similarly I have used same FF for
>  > protein in water simlulation also . Whichone I have used deprecated FF
>  > for protein in water simulaiton is correct? or Suggest which FF
>  > normallly use?
>  > Thanks in advance.
>  >I can't comprehend this question.
>     Mark.
>  Pls tell me your suggestion .....
>  Thanks for help
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

More information about the gromacs.org_gmx-users mailing list