Hi Venky,
You may be able to map to map the parameters from ffgmx to ffg43a1,
looking at the force field files ffgmx* and ffG43a1*, but that does
not guarantee in any way that your results will make any sense.
Especially since the SDS makes up an important part of your system,
you have to make sure the parameters for that part are reasonable (the
least). You can try the prodrg parameters and simulate SDS, checking
against available experimental data. I would strongly suggest not just
to take the prodrg parameters and put blind trust in them.
Best,
Tsjerk
On 4/7/07, Venky Krishna <[EMAIL PROTECTED]> wrote:
Hi gmx-users,
I am trying to simulate a membrane protein covalently attached to a spin
label in SDS micelle. I have obtained parameters from PRODRG server for SDS
coordinates which are for use with GROMACS ff (ffgmx)... and my spin label
forcefield parameters is in GROMOS96 (ffG43a1). My question is, can I use
the GROMACS parameters of SDS molecules to directly derive its GROMOS96
params? If so how?
P.S. If anybody has GROMOS96, SDS ff already, please help! You contribution
will be much appreciated!
Thanks
Venky
_______________________________________________
gmx-users mailing list gmx-users@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 [EMAIL PROTECTED]
Can't post? Read
http://www.gromacs.org/mailing_lists/users.php
--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
_______________________________________________
gmx-users mailing list gmx-users@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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
