|
Dear All
I have question for people who use dppc lipids with ffG43a2x.tgz force field (GROMOS96 modified to describe lipids). I want to change to newer GROMOS96 force field (in order to simulate membrane/protein water systems) and I would like to make *.itp file for dppc lipid molecule that is in agreement with ffG43a2x.tgz from the contribution section of gromacs website. ffG43a2x.tgz force field has two new atoms types LCH3 and LCH2 that can be used to describe long lipid chains. There are also new LJ parameters for those atoms in ffG43a2xnb.itp. What is the procedure for obtaining *itp for dppc molecule that can be used with this force field. 1) Should I use PRODRGbeta for creating
dppc.itp topology and
manually change atom types describing lipid long chains CH3 to LCH3 and then CH2 to LCH2. 2) Should I download dppc.itp topology from gromacs benchmark and manually change the atom types to those present in ffG43a2x. 3) Is there any available software that can be used for creation of dppc.itp file. 4) .. is there a simpler way? Please give me some hints and suggestion,
I’m not an expert with gromacs, what is the right procedure for this. Thank you for your help. Best Regards. |
_______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
