[gmx-users] Discrepancy between Free Energy Perturbation using Gromos96 and OPLS

[Erik Lindahl]

Hi,


On Oct 12, 2005, at 10:45 PM, David wrote:

> On Wed, 2005-10-12 at 22:18 +0200, Erik Lindahl wrote:
>
>> Hi,
>>
>> A bug indeed. Fixed in both branches of CVS, and will be in a 3.3.1
>> update in your near future.
>>
>> In the meantime, you can download an updated src/kernel/toppush.c  
>> from
>>
>> ftp://ftp.gromacs.org/pub/tmp/toppush.c
>>
>>
>
> It's probably good to note that this is a bug in grompp rather than
> mdrun and that it can be prevented (using manual labor) by writing the
> Ryckaert-Bellemans parameters twice for each dihedral (such that A  
> and B
> state are identical).

Definitely - and you only need to do it for the handful of dihedrals  
where the parameters are specified explicitly in the dihedrals  
topology section, e.g. with a define string.

Cheers,

Erik


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051013/bf097387/attachment.html>