[Apbs-users] problem with phosphoserine
Biomolecular electrostatics software
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From: Michel Espinoza-F. <me...@dd...> - 2005-05-06 02:05:03
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Hi all, =20 I was trying to get the electrostatic potential of some peptides containing phosphoserine employing the CHARMM ff parameters. I added the charges and radius to CHARMM.dat and successfully got the pqr files. The problem came up when I tried to submit my job; my job just crashed and I got the following: =20 Parsing input file pep1.in... Parsed input file. Got PQR paths for 1 molecules Reading PQR-format atom data from 1-25-p.pqr. Valist_readPDB: Unable to parse serial token (ATOM) as int! Valist_readPDB: Error while parsing serial! Valist_readPDB: Unable to parse resSeq token (SER) as int! Valist_readPDB: Error while parsing residue name! Valist_readPQR: Error parsing ATOM field! Error while reading molecule from 1-25-p.pqr Error reading molecules! =20 I was wondering if I need to recompile APBS using the modified .dat files containing the new parameters for the phosphate group. Is it true? I hope somebody could help me with this problem! Thank you. =20 Peace, Michel |