Recently I have been trying to build tinker xyz files for peptides that has disulfide bonds with the protein program in tinker. There is only a very simple instruction for how to build disulfide bonds, but I cannot figure out what the correct format to input the disulfide partner is.
Enter One Residue Name per Line as the Standard Three-Letter Code, and
optionally, Phi-Psi-Omega Angles (3F), Chi Angles (4F), Disulfide Partner
if CYX Residue (I), and D/L Chirality (A1)
I have tried several ways (e.g. the one below), but it kept giving me errors.
Enter Residue 1 : CYX 2
Enter Residue 2 : MOL
Enter Residue 2 : CYX 1
Enter Residue 3 :
Cyclize the Polypeptide Chain [N] :
At line 953 of file protein.f
Fortran runtime error: Index '0' of dimension 1 of array 'disulf' below lower bound of 1
Error termination. Backtrace:
#0 0x7f4f597cc1aa
#1 0x7f4f597ccd19
#2 0x7f4f597cd0fb
#3 0x406bde
#4 0x414ad0
#5 0x41984d
#6 0x419f41
#7 0x7f4f58e48492
#8 0x4015bd
#9 0xffffffffffffffff
Recently I have been trying to build tinker xyz files for peptides that has disulfide bonds with the protein program in tinker. There is only a very simple instruction for how to build disulfide bonds, but I cannot figure out what the correct format to input the disulfide partner is.
I have tried several ways (e.g. the one below), but it kept giving me errors.
Thank you!