Hi,
In the dihedraltypes section (or any types section), redefining parameters
for the same atom types generates a warning (saying it will use the last)
and halts grompp, unless you use the -maxwarn option.
For CHARMM there will be an exception to this rule in the next release.
But I guess you d
On Apr 16, 2010, at 3:22 PM, Florian Dommert wrote:
Hello Xavier,
thank you very much for the quick reply. As I use it in the
topol.top file everything is fine, so the dihedrals should add up.
yes, I noticed you actually mention it in your email :))
Cheers,
Flo
On 16.04.2010, at 15:05
Hello Xavier,
thank you very much for the quick reply. As I use it in the topol.top file
everything is fine, so the dihedrals should add up.
Cheers,
Flo
On 16.04.2010, at 15:05, XAvier Periole wrote:
>
> On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote:
>
>> Hello,
>>
>> I have a que
On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote:
Hello,
I have a question regarding the dihedral section in a topology
file. If I define two parameters sets for the same dihedral, are the
energies added up or is the first one replaced by the second one ?
Unfortunately there is no se
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