Are these 19 and 21 atom number in PDB or for a perticular residue.
If these are atom number in PDB then distance between them before
minimization is 1.01 and after just before heating is same 1.01
>> >> Coordinate resetting (SHAKE) cannot be accomplished,
>> >> deviation is too large
>> >> NITER, NIT, LL, I and J are : 0 2 2 19 21
>> >
>> > What are atoms 19 and 21? The problem seems to be there in both
>> > shake failures.
>
>> These atoms are
>> ATOM 19 NZ LYS 1 4.276 -10.098 -10.487
>> ATOM 21 HZ2 LYS 1 4.986 -10.598 -11.003
>
> What other atoms is HZ2 approaching?
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 23 2010 - 00:00:06 PDT
