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todd_dolinsky committed revision 393 to the PDB2PQR SVN repository, changing 1 files.
2007-08-06 17:16:18 UTC in PDB2PQR
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todd_dolinsky committed revision 392 to the PDB2PQR SVN repository, changing 4 files.
2007-08-05 16:05:23 UTC in PDB2PQR
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todd_dolinsky committed revision 386 to the PDB2PQR SVN repository, changing 1 files.
2007-07-25 00:48:39 UTC in PDB2PQR
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todd_dolinsky committed revision 385 to the PDB2PQR SVN repository, changing 5 files.
2007-07-22 22:09:56 UTC in PDB2PQR
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todd_dolinsky committed revision 384 to the PDB2PQR SVN repository, changing 3 files.
2007-07-21 13:14:02 UTC in PDB2PQR
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Fixed in Subversion archive - marking as closed.
2007-06-30 13:12:09 UTC in APBS
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I had a chance to look at this, and I think APBS (noinput.py) is behaving correctly. The last atom in the PQR file in the attachment is '6969'; however, this is not the number of atoms in the PQR file. A quick check shows
$ grep "^ATOM" 1f8w.pqr | wc
6962 76582 487340
What is happening is that the CSX atoms that PDB2PQR could not assign charges/radii to (listed in the header...
2007-06-30 13:10:27 UTC in APBS
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todd_dolinsky committed revision 376 to the PDB2PQR SVN repository, changing 2 files.
2007-06-10 17:26:08 UTC in PDB2PQR
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Hi Tim -
There were two separate issues which I believe were causing this to fail:
* As you mentioned, the remark lines were not being properly discarded
* The presence of a chain ID in your PQR file threw the expected columns off by one. APBS 0.5.0 was the first version to support the use of chain IDs, and apparently the noinput.py script was never updated to support this.
I've...
2007-06-10 13:20:01 UTC in APBS
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todd_dolinsky committed revision 1097 to the APBS SVN repository, changing 2 files.
2007-06-10 13:17:21 UTC in APBS
