Dear Valentina,
you have a little bug in your mapping. Youll have to define a sepaerate
<bond> section for each bond type:
<cg_bonded>
<bond>
<name>bond</name>
<beads>.... </beads>
</bond>
<bond>
<name>BB-bond</name>
<beads> ...</beads>
</bond>
....
</cg_bonded>
Then it should work with a single csg_boltzmann call...
Cheers,
Victor
On 08/09/2011 06:21 PM, Valentina wrote:
> Something I have noticed. If I rename AB-bonds to bonds and AAB-angles
> to angles, ie
>
> <cg_bonded>
> <bond>
> <name>bond</name>
> <beads>
> A1 B1
> A2 B2
> </beads>
>
> <name>BB-bond</name>
> <beads>
> B1 B2
> </beads>
> </bond>
>
> <angle>
> <name>angle</name>
> <beads>
> A1 B1 B2
> B1 B2 A2
> </beads>
> </angle>
> </cg_bonded>
>
> and run edited commands:
> hist AB-bond.dist.ib *:bond:*
> hist BB-bond.dist.ib *:BB-bond:*
> hist AAB-angle.dist.ib *:angle:*
>
> tab set T 250
> tab set scale bond
> tab AB-bond.pot.ib *:bond:*
> tab BB-bond.pot.ib *:BB-bond:*
> tab set scale angle
> tab AAB-angle.pot.ib *:angle:*
> q
>
> I still have no output for bond (A1 B1 and B2 A2) but this time I get
> something for the angle:
>
> ...
>
>> histogram created using 0 data-rows, written to AB-bond.dist.ib
>> histogram created using 1000 data-rows, written to BB-bond.dist.ib
>> histogram created using 2000 data-rows, written to AAB-angle.dist.ib
>>>>> histogram created using 0 data-rows, written to AB-bond.pot.ib
>> histogram created using 1000 data-rows, written to BB-bond.pot.ib
>>> histogram created using 2000 data-rows, written to AAB-angle.pot.ib
> Is there some trick about naming? o.O
>
> Thanks, V
>
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