Ragnarok sdf wrote:
The problem is that the .tpr file tells me that the monitoring is
being made between all pairs. I want only the pairs aminoacid1-ligand,
aminoacid2-ligand etc and not aminoacid1-aminoacid2. This kind of
monitoring, i.e., between all possible pairs, gives me .edr files that
a
The problem is that the .tpr file tells me that the monitoring is
being made between all pairs. I want only the pairs aminoacid1-ligand,
aminoacid2-ligand etc and not aminoacid1-aminoacid2. This kind of
monitoring, i.e., between all possible pairs, gives me .edr files that
are 1Gb or more in size.
what is not working exactly?
This should give you as output all the pair interacts and you can
select the ones you want ... ?!
On Jul 17, 2009, at 4:23 PM, Ragnarok sdf wrote:
I have created an mdp file with 202 groups for monitoring in the
energygrps string. Being 201 of these aminoacids whic
I have created an mdp file with 202 groups for monitoring in the
energygrps string. Being 201 of these aminoacids which interact with
the 202nd which is the ligand. The problem is that I found out that
this does not work properly, and also does not work the way I thought
it would work. Well, the de
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