Hi,
Im using respgen (amber11 release) to generate resp input files, and noticed
that in my setting the generated resp input has an additional empty line
between the atom/ivary block and the lagrange block, meaning that the
lagrangians are not read in.
Here the command
respgen -i cyo.ac -o respin.1 - f resp1 -a residue.dat -n 1
Can you reproduce the error? I have attached the inputfiles cyo.ac and
residue.dat, for whoever wants to take a closer look. I have looked into the
code, from there I would assume that the fprint statement in line 337 is too
much, at least for my case, but I don't want to simply take it out in case
other inputs need it...
Thanks,
Th.
-----------------------cyo.ac--------------------------
CHARGE 0.00 ( 0 )
Formula: H12 C6 N2 O3 S1
ATOM 1 C1 CYO 0 4.027 0.068 0.395 0.000000 c3
ATOM 2 H11 CYO 0 4.048 1.017 0.918 0.000000 hc
ATOM 3 H12 CYO 0 4.224 -0.723 1.111 0.000000 hc
ATOM 4 H13 CYO 0 4.803 0.046 -0.356 0.000000 hc
ATOM 5 C2 CYO 0 2.697 -0.198 -0.271 0.000000 c
ATOM 6 O3 CYO 0 2.591 -0.891 -1.247 0.000000 o
ATOM 7 N4 CYO 0 1.621 0.382 0.316 0.000000 n
ATOM 8 H4 CYO 0 1.712 0.884 1.172 0.000000 hn
ATOM 9 C5 CYO 0 0.279 0.138 -0.151 0.000000 c3
ATOM 10 H5 CYO 0 0.327 0.027 -1.226 0.000000 h1
ATOM 11 C6 CYO 0 -0.557 1.353 0.249 0.000000 c
ATOM 12 O7 CYO 0 -0.503 1.771 1.375 0.000000 o
ATOM 13 C8 CYO 0 -0.283 -1.146 0.480 0.000000 c3
ATOM 14 H81 CYO 0 -0.412 -1.012 1.546 0.000000 h1
ATOM 15 H82 CYO 0 0.399 -1.968 0.313 0.000000 h1
ATOM 16 S9 CYO 0 -1.896 -1.657 -0.160 0.000000 s4
ATOM 17 H9 CYO 0 -1.427 -1.834 -1.405 0.000000 hs
ATOM 18 O10 CYO 0 -2.188 -2.988 0.423 0.000000 o
ATOM 19 N11 CYO 0 -1.341 1.882 -0.703 0.000000 n
ATOM 20 H2 CYO 0 -1.241 1.570 -1.640 0.000000 hn
ATOM 21 C12 CYO 0 -2.175 3.040 -0.443 0.000000 c3
ATOM 22 H121CYO 0 -1.584 3.945 -0.364 0.000000 h1
ATOM 23 H122CYO 0 -2.881 3.146 -1.255 0.000000 h1
ATOM 24 H123CYO 0 -2.716 2.899 0.480 0.000000 h1
BOND 1 1 2 1 C1 H11
BOND 2 1 3 1 C1 H12
BOND 3 1 4 1 C1 H13
BOND 4 1 5 1 C1 C2
BOND 5 5 6 2 C2 O3
BOND 6 5 7 1 C2 N4
BOND 7 7 8 1 N4 H4
BOND 8 7 9 1 N4 C5
BOND 9 9 10 1 C5 H5
BOND 10 9 11 1 C5 C6
BOND 11 9 13 1 C5 C8
BOND 12 11 12 2 C6 O7
BOND 13 11 19 1 C6 N11
BOND 14 13 14 1 C8 H81
BOND 15 13 15 1 C8 H82
BOND 16 13 16 1 C8 S9
BOND 17 16 17 1 S9 H9
BOND 18 16 18 2 S9 O10
BOND 19 19 20 1 N11 H2
BOND 20 19 21 1 N11 C12
BOND 21 21 22 1 C12 H121
BOND 22 21 23 1 C12 H122
BOND 23 21 24 1 C12 H123
------------------------------------------------EOF--------------------------
-----------
------------------------------residue.dat------------------------------------
--
//predefined charges in a format of (CHARGE partical_charge atom_ID
atom_name)
CHARGE -0.415700 7 N4
CHARGE 0.271900 8 H4
CHARGE 0.597300 11 C6
CHARGE -0.567900 12 O7
//charge groups in a format of (GROUP num_atom net_charge)
GROUP 12 0.00000
//atoms in the group in a format of (ATOM atom_ID atom_name)
ATOM 7 N4
ATOM 8 H4
ATOM 9 C5
ATOM 10 H5
ATOM 11 C6
ATOM 12 O7
ATOM 13 C8
ATOM 14 H81
ATOM 15 H82
ATOM 16 S9
ATOM 17 H9
ATOM 18 O10
-------------------------------------------EOF-------------------------------
Mit freundlichen Grüßen / Kind regards,
Dr. Thomas Fox
Boehringer Ingelheim Pharma GmbH & Co. KG
Dept. Lead Identific. and Optim. Sup. Ge
Tel.: +49 (7351) 54-7585
Fax: +49 (7351) 83-7585
mailto:thomas.fox.boehringer-ingelheim.com
Boehringer Ingelheim Pharma GmbH & Co. KG, Sitz: Ingelheim am Rhein;
Registergericht Mainz: HR A 22206; Komplementär Boehringer Ingelheim
Deutschland GmbH; Geschäftsführung: Dr. Engelbert Günster (Vorsitzender),
Ralf Gorniak, Mark Hagmann, Michael Klein, Dr. Martin Wanning; Vorsitzender
des Aufsichtsrates: Prof. Dr. Dr. Andreas Barner; Sitz: Ingelheim am Rhein;
Registergericht Mainz: HR B 23260
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Received on Wed Sep 21 2011 - 00:30:03 PDT
