[Users-list] Problem with Tutorial PDB

[Simon Holton]

Hi,

	I am trying to work my way through the Greater tutorials distributed  
with the LINUX binaries. Sadly, I haven't made it past the first one  
because GRIN comes up with an error with the PDB.pdb file provided  
with the tutorial.  This seems a bit strange since the GRINLOUT file  
looks 'the same' as that shown in the tutorial.  However, the status  
is red and so it seems like something is wrong.  Changing the  
Directive LEVL to  2 and rerunning GRIN warns of possible problems  
with  the number counter ions. I've copied this below


	And before anybody says it,  GRID path and the grub.dat file are in  
the correct location.


	Thanks in advance

Simon

GRINLOUT
==============================

A file called:
PDB_in.lout
already exists.   It has been renamed:
PDB_in.lout.6



A file called:
PDB_in.kout
already exists.   It has been renamed:
PDB_in.kout.6





PROGRAM GRIN - (VERSION  22)
***************************
***************************



DIRECTIVES
==========

CODE       VALUE

IDIR         5
INAT        10   /h/holton/programs/GRID22ALINUX/grub.dat
INKO        11   PDB_in.pdb
LOUT         6   PDB_in.lout
KOUT        20   PDB_in.kout

ALHY         0.0400
IHVA         0
LEVL         3
MOVE         1
IHAC         0
NEHY         1
QQHY         0.0000
VDHY         0.6000

************************************************************************ 
*******


MESSAGES AND WARNINGS CONCERNING INPUT FROM THE BROOKHAVEN DATA BANK:-
--------------------------------------------------------------------


HEADER      FIRST TEST

TER

END


(N1030-I)  TOTAL CHARGE ON ALL ATOMS, HETATMS AND HYDROGENS
             WHICH ARE A PART OF THE TARGET =         8.001
(N2620-I)  YOU MAY WANT TO PROVIDE COUNTER-IONS FOR SOME OF THE  
FOLLOWING
             GROUPS IN ORDER TO REDUCE THE OVERALL CHARGE OF THE TARGET:

                84    84  CZ  ARG       13.184  31.255  18.225
                85    85  NH1 ARG       12.025  30.916  17.638
                86    86  NH2 ARG       14.322  31.040  17.577
               786   786  CZ  ARG       17.238  18.803  41.052
               787   787  NH1 ARG       17.203  19.616  39.983
               788   788  NH2 ARG       16.096  18.491  41.643
                45    45  CZ  ARG       17.530  23.993  13.418
                46    46  NH1 ARG       17.577  24.823  12.357
                47    47  NH2 ARG       18.423  24.074  14.385
               908   908  CZ  ARG       17.548   6.341  16.279
               909   909  NH1 ARG       17.783   6.564  14.979
               910   910  NH2 ARG       16.671   5.562  16.723
               119   119  CZ  ARG       10.648  31.504  26.184
               120   120  NH1 ARG       11.100  31.797  24.957
               121   121  NH2 ARG        9.640  30.622  26.215
               833   833  CZ  ARG       28.957   9.264  29.510
               834   834  NH1 ARG       29.519   8.051  29.429
               835   835  NH2 ARG       29.724  10.271  29.070
               889   889  CZ  ARG       23.075   4.016  29.596
               890   890  NH1 ARG       22.711   2.771  29.254
               891   891  NH2 ARG       23.112   4.321  30.873
               942   942  CZ  ARG       24.546   8.024  16.009
               943   943  NH1 ARG       24.283   6.728  16.234
               944   944  NH2 ARG       24.448   8.441  14.762
             PROGRAMME GRID CAN BE USED, TOGETHER WITH PROGRAMMES MINIM
             AND FILMAP, IN ORDER TO FIND COUNTER-ANION LOCATIONS.














           *** THANK YOU FOR USING PROGRAM GRIN ***


             ....BUT PLEASE CHECK THE OUTPUT