To: EPF (Esben Peter Friis)
Sent: 14-09-03 20:28
Subject: Re: [PyMOL] Electrostatic potential maps in PyMOL
Dear Esben,
no matter how hard I try, I cannot make pymol read a phi map converted
from avs with your utility. The .fld file was generated with the
potential program in the latest MEAD
] On Behalf Of Warren L. DeLano
Sent: Wednesday, July 09, 2003 2:20 PM
To: 'EPF (Esben Peter Friis)'; 'Kaushik Raha '; 'Yu Chen '
Cc: pymol-users@lists.sourceforge.net
Subject: RE: [PyMOL] Electrostatic potential maps in PyMOL
Yes, you have identified the problem: PyMOL 0.90 currently only
] On Behalf Of Warren L. DeLano
Sent: Wednesday, July 09, 2003 2:20 PM
To: 'EPF (Esben Peter Friis)'; 'Kaushik Raha '; 'Yu Chen '
Cc: pymol-users@lists.sourceforge.net
Subject: RE: [PyMOL] Electrostatic potential maps in PyMOL
Yes, you have identified the problem: PyMOL 0.90 currently only
reads
Hi Esben,
I tried to follow your instructions to create and display an
electrostatic surface potential. I used 1UBQ.pdb as input. In Mead, I
encountered the following error when running
potential -epsin 2 -CoarseFieldOut 1UBQ 1UBQ
Starting potential for molecule named 1UBQ
with interior
There has been some talk on the list regarding failure of PyMOL in
reading Delphi generated potential maps that I missed. I have generated
phimap using a modified version of Delphi in the GRASP format that
PyMOL reads and displays without any problem. So I am not sure what the
problem is.
Hello, Kaushik
Yeah, we do had problems with DelPhi to PyMoL. I don't know what your
mean by modified version of Delphi... We bought the latest Delphi from
their website, and used the data from all the example folders comes with
Delphi. The calculation all went well. When we tried to read the
Yes, you have identified the problem: PyMOL 0.90 currently only reads
PHI files in one of the two endian formats (not sure if it is big or
little).
The problem is, how it PyMOL to determine which format the incoming map
is in? The file format is so darn implicit, I haven't yet come up with
