[gmx-users] How to extend Ryckaert-Bellemans parameters?
leafyoung81-group at yahoo.com
Wed Mar 21 03:29:44 CET 2007
Mark Abraham wrote:
> Nicolas Sapay wrote:
>> As it is not possible to do that in the ffxxxbon.itp file, I was sure
>> it was the same thing in all other files. But it works perfectly with
>> my .top files... Thanks!
> It should work in the .itp file too, since your .top file is just
> including that... The trick here is that if you use the same atom set
> and function type, it will over-write any previous occurrence.
To overcome this trick (or "trap"), you may just use #define
A_B_DIHEDRAL n x y z in ffxxxbon.itp and A B A_B_DIHEDRAL in ffxxx.rtp
under the [ dihedral ] section of your residue. You may place multiple
entries for atoms A and B. They will be preserved after pdb2gmx and
copied to your top file.
Stanford's ffamber port uses this trick. You may check their ffamber99
set of files.
> gmx-users mailing list gmx-users at gromacs.org
> 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