From: Scott, Greg (grscott_at_davidson.edu)
Date: Thu Apr 29 2004 - 22:01:52 CDT
Thanks to everyone for the suggestions with my last question. The problem was needing the "paraTypeCharmm on" line in my config file. I'm now getting a new error, though when trying to run namd:
FATAL ERROR: ALPHA CHARCTER ENCOUNTERED WHILE READING DONORS FROM PSF FILE
Fatal error on PE 0> FATAL ERROR: ALPHA CHARCTER ENCOUNTERED WHILE READING DONORS FROM PSF FILE
I can't find any alpha characters in the donors section, though. I'll paste my very short psf file below. Perhaps I'm missing something simple again. Thanks for the help!
Greg Scott
PSF
2 !NTITLE
* File converted by VEGA V1.5.1 * modified by GES
* DATE: Fri Apr 09 12:52:29 2004
13 !NATOM
1 MOL 1 UNK Li LIT 0.367633 6.94100 0
2 MOL 1 UNK OH2 OT -0.160015 16.0000 0
3 MOL 1 UNK OH2 OT -0.157997 16.0000 0
4 MOL 1 UNK OH2 OT -0.153416 16.0000 0
5 MOL 1 UNK OH2 OT -0.154296 16.0000 0
6 MOL 1 UNK H1 HT 0.159017 1.00800 0
7 MOL 1 UNK H2 HT 0.155789 1.00800 0
8 MOL 1 UNK H1 HT 0.158470 1.00800 0
9 MOL 1 UNK H2 HT 0.157812 1.00800 0
10 MOL 1 UNK H1 HT 0.158385 1.00800 0
11 MOL 1 UNK H1 HT 0.158588 1.00800 0
12 MOL 1 UNK H2 HT 0.153943 1.00800 0
13 MOL 1 UNK H2 HT 0.156087 1.00800 0
8 !NBOND: bonds
2 8 2 9 3 6 3 7
4 11 4 12 5 10 5 13
4 !NTHETA: angles
8 2 9 6 3 7 11 4 12
10 5 13
0 !NPHI: dihedrals
0 !NIMPHI: impropers
8 !NDON: donors
6 7 8 9 10 11 12 13
4 !NACC: acceptors
2 3 4 5
0 !NNB
0 0 0 0 0 0 0 0
0 0 0 0 0
1 0 !NGRP NST2
0 2 0
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