Hi, developers of APBS,
Here I report a bug of APBS in reading PQR file.
I have some PQR files in ambPQR format. When I run APBS calculation, I got the following error information:
Parsing input file 4ull.in...
Parsed input file.
Got paths for 1 molecules
Reading PQR-format atom data from 4ull.pqr.
Valist_readPDB: Unable to parse serial token (radii) as int!
Valist_readPDB: Error while parsing serial!
Valist_readPDB: Can't find x!
Valist_readPQR: Error parsing atom -1728265984!
After checking the PQR file, I found that the reason comes from the REMARK lines of the PQR file:
REMARK atom radii in columns 55-62
REMARK atom charges in columns 63-70
The lines begin with keyword "REMARK" and follow with word "atom". APBS recognize the lines as atom information lines with keyword "ATOM". And thus the error occurs. I deleted the "atom" word in the lines and the error disapeared.
Please check this.