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Raul Mera
butil_litio@yahoo.com

I'm trying to include the coulombian interactions between a QM system and an aminoacid, representing this aminoacid with EFP.

I build the input following the corresponding section of the input manual (and both relevant sections of my inputs are pasted in this post), but when trying to run it, I get this message: ERROR! EFFECTIVE FRAGMENT  $AMINO1 NUMBER 1 DOES NOT MATCH STANDARD ONE.

I have looked at the samples, but I can't find any example of a $FRAGNAME group, because they only use EFP for H2OEF2, which is defined inside pcgamess, and checking the input documentation haven't help me either.

Answers are much appreciated.

Thanks in advance,

Raśl.


The following is a copy-paste of the $EFRAG and $FRAGNAME ($AMINO1 in this case) sections. I also tried to add atomic mass and nuclear charge, with same results. I don't think they are needed sice I'm only defining monopoles. There is no $FRGRPL either section since I'm only considering electrostatic interactions.

$EFRAG
COORD=CART
FRAGNAME=AMINO1
N 5.920 17.016 33.129
CA 5.737 17.283 31.707
C 5.143 18.647 31.396
$END
$AMINO1
Description: just an aminoacid
COORDINATES
N 5.920 17.016  33.129
CA 5.737  17.283  31.707
C 5.143  18.647  31.396
O 4.802  19.004  30.267
CB 4.858  16.181  31.085
CG 3.421  16.131  31.467
OD1 2.781  17.097  31.973
OD2 2.812  15.023  31.306
H 5.233 16.515 33.717
HA 6.662 17.257 31.278
HB3 5.296 15.291 31.316
HB2 4.931 16.284 30.074
STOP
MONOPOLES
N -0.5163
CA 0.0381
C 0.5366
O -0.5819
CB -0.0303
CG 0.7994
OD1 -0.8014
OD2 -0.8014
H 0.2936
HA 0.0880
HB3 -0.0122
HB2 -0.0122
STOP
$END