|
|||||||||||||||||||||||||||||||||
AMBER Archive (2004)Subject: RE: AMBER: a question on MM-PBSA and Delphi
From: Jiayun (jxp251_at_bham.ac.uk)
Dear Thomas Steinbrecher,
Following the last email, I run the example mm_pbsa and in the
I found, in mm_pbsa, it runs Delphi via command "Delphi Delphi.prm >
I am not sure whether it could be run this way in my Delphi version. I
I have been trying for a while and still clueless. It will be very helpful
Thanks a lot.
Jiayun
-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Sent: 23 June 2004 19:09
Subject: RE: AMBER: a question on MM-PBSA and Delphi
Hi
> I had only one link "fort.13 -> ras_raf_II_wt_com.pdb.1" generated.
> The ras_raf_II_wt_com.all.out file is like
Thats ok, mm_pbsa generates only the links it needs for the next snapshot.
> So it seems Delphi didn't work properly. Then I used the same pdb file
> to make two copies: one is called *.pdb and the other is *pdb.1 to
> run Delphi directly. The Delphi with *.pdb file gave the output and
> generated a new pdb with the assigned atomic radius and charge of each
> atom placed in columns 55-60 and 61-67 but the other one with the name
> *pdb.1 didn't generate the new pdb file. So that's why I sent the
> first email, saying I think Delphi
Since I have only worked with Delphi4, I cannot tell you if this behaviour
I would suspect something else is wrong with your Delhi runs. Do you get a
Regards,
Thomas
-----------------------------------------------------------------------
| |||||||||||||||||||||||||||||||||
|