In the code of SASA solvation energy a bug was introduced in the c31b1 to c31b2 transition, affecting versions c31b2, c32a1 and c32a2. When someone tries to simulate a sequence that does not contain any TRP or PHE or TYR (or whenever the nonbond explicit exclusion list is empty), one would get a segmentation fault. The error resides in the code source/misc/sasini.src. The problem can be solved by commenting two lines in this code:
line 512 :
IF (FNX .NE. 0) THEN
and the end of this if statement line 534:
ENDIF
We apologize for this. Simulations of systems with the aforementioned residues are not affected and should be correct.
Riccardo Pellarin and Amedeo Caflisch
PS further informations can be found in the attached bugfix.form
