Thanks for the answers, but have another question about this.
I simply used analin like below, but I may be able to get only moment of
intertia (I).
How can I get three principal moments of inertia (Iz, Iy, Ix) ??
Before measuring them, do I need to reposition the solutes based on center of
mass?
--------------------
FILES_IN
PARM p1 test.prmtop;
STREAM s1 test.mdcrd;
FILES_OUT
TABLE t1 momin.tab;
DECLARE
GROUP grpid1 (RES 1,2,3,4,5,6,7,8,9);
OUTPUT
TABLE t1 grpid1%momin;
END
---------------------
best,
Hwankyu.
Quoting Bill Ross <ross.cgl.ucsf.edu>:
>> 1) I would like to see the graph of mass densities or electron
>> densities of some solutes and solvent across the system box (distance).
>> I searched ptraj or carnal for this analysis, but couldn't find that.
>> How can I measure that by using ptraj or carnal?
>
> Carnal doesn't do this, not sure about ptraj.
>
>>
>> 2) I know that I can measure moment of inertia by using carnal
>> (groupid%momin). But, I'm wondering if I can do that in ptraj. How can
>> I measure moment of inertia by using ptraj?
>>
>> 3) When I use ptraj, I know that I can specify analysis intervals by
>> doing "trajin *** 100 200 1" (from 100ps to 200ps). But, how can I
>> specify analysis intervals in CARNAL?
>
> In carnal you could select the frames you want using OUTPUT COORD SELECT,
> creating a new trajectory file, then analyze that.
>
> However I suggest not using carnal as it will be discontinued.
>
> Bill
>
>>
>> Thanks for your help in advance.
>>
>> best,
>> Hwankyu.
>>
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Received on Tue May 31 2005 - 00:53:00 PDT
