Dear All

Problem: TSM for changing NH2 to CH3 in a small molecule in a water box

1. the transformation works if in vacuum
2. the transformation works if explicit water is added as long as no periodic system is requested
3. solute with explicit waterbox fails with the following message:

+++++++++++
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x2BA77E431697
#1 0x2BA77E431CDE
#2 0x2BA77F0E02EF
#3 0x102884A in pener2b_
#4 0x1034212 in tsme_
#5 0x76D96B in old_energy_
#6 0x601A7C in __energym_MOD_energy
#7 0x4F800B in dynamc_
#8 0x4E5B0C in __dcntrl_mod_MOD_dcntrl
#9 0x4F2D8D in __dcntrl_mod_MOD_dynopt
#10 0x41DA81 in maincomx_
#11 0x41FE8C in MAIN__ at charmm_main.F90:?
Segmentation fault (core dumped)
+++++++++++++++++++

Following test was attempted: in the charmm test for c22 there is an example for the transformation ethanol to propan
1. c22 test file window.inp works for the vacuum
2. added tip3 water box to the test and it fails with the same error as above

Thanks for any help
Udo


+++ Top part of the window.inp modified with waterbox +++
see attached file


Attachments
window.tgz (66 downloads)