Dear Sir,
>
>You should send your energies so we can see what
>you are talking about
I have attached two files p11.out and p11_1.out
*.rst of p11 (small steps) was continued in p11_1
>Have you tried simulating your ligand
>by itself?
My system is made up of repeating residues. I have successfully
simulated systems containing same residues but in less number (say
300). But when I tried to simulate large systems containing large
number of residues, error occured at minimisation step.
I want to say something regarding following error, may be worthless to mention here:
(please see p11_1.out file)
"Frac coord min, max:
-47467159.5535208
47467160.8211625
The system has extended beyond the extent of the virtual box."
when I tried to relax my system in xleap only the whole system
got converted in to very large bonds and was pointing at one corner of
xleap visualiser from center xleap like a 'cone'.
please suggest
regards,
JIomm
> Is the large 1-4eel value, due to net charge not
> being close to zero (0.00006)?
>Unlikely. You should send your energies so we can see what
>you are talking about. Possibly there is a mistake in your
>charge derivation. Have you tried simulating your ligand
>by itself?
>Bill
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- application/octet-stream attachment: p11.out
- application/octet-stream attachment: p11_1.out
Received on Fri Apr 16 2010 - 00:00:02 PDT
