Hi amberfriends!
1) I start LEaP.
2) I load the amber parameters ( the standard ones and a .prm file that
contains some new parameters)
3) I load a library containing two new residues ( which I have created from a
pdb file following exactly the path specified in the AMBER web page).
4) Then I try to load a pdb file that contains these two residues.
5)The program, here, breaks down giving me a message like this.
!FATAL ERROR----------------------------------------
!FATAL: In file [chirality.c], line 115
!FATAL: Message: No P in aaOrig list
!
!ABORTING.
Abort
When I look to the line indicated in the chirality.c file, I find what follows:
...
109 for ( i=0; i<4; i++ ) {
110 for ( j=i; j<4; j++ ) {
111 if ( aaOrig[j] == aaNew[i] )
112 break;
113 }
114 if ( j >= 4 ) {
115 DFATAL(( "No %s in aaOrig list\n",
116 sContainerName(aaNew[i]) ));
117 }
118 /* Swap elements and flip sign */
119 if ( j != i ) {
120 SWAP( aaOrig[j], aaOrig[i], aTemp );
121 *dPNew = -(*dPNew);
122 }
123 }
124 }
125
126
...
Does anybody know what has happened? It would be great if anyone could give me
a possible answer.
Thanks a lot,
Blas
Received on Thu Apr 13 2000 - 16:38:02 PDT
