Mensur,

The description of the form of restraints is given in the manual setion 2.5 page 73.

Dong,

we got your modeller files that failed to deal with the nmr restarints.

You gave 2 files of restraints with 500 and 1000 input lines and the larger one failed to work with modeller, modeller crashed with memory fault. The same effect was reproduced here, but it happened not because of the larger restraints file. Multiplying the size of the smaller file (beyond 1000 entry lines) worked fine. The real problem is that in total you use more than 200 pseudatom in your larger file (undefined number of restrained Hydrogens is counted as pseudoatom). The number of pseduoatom in your smaller file (in total) is 159, that is while it worked.

Modeller 4 uses static arrays, so the array sizes are predefined, as you can see in the header of the log file (and below), the array size of pseudoatoms is 200.

mod 5, which will come out soon, uses dynamic memory allocation and you will not have this problem.

Best wishes

Andras ----------- mod4 default ---------------- Array dimensions (!8/9/96!):

Maximum number of residues : 2000 Maximum number of atoms : 32000 Maximum length of alignment : 2000 Maximum number of sequences in alignment : 20 Maximum number of restrained features : 320000 Maximum number of restraint parameters : 3200000 Maximum number of restraint atoms : 960000 Maximum number of non-bonded atom pairs : 180000 Maximum number of non-bonded restraint types : 1 Maximum number of non-bonded restraint type parms: 1 Maximum number of explicitly excluded pairs : 100 Maximum number of pseudo atoms : 200 Maximum optimization schedule length : 50 -----------------------------------------------