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Hello Raik-- > > I am stumbling across the following error with the current xplor version:: > > NEXTCD: condition evaluated as true > CONS> interaction (segid $segiR_$i ) (segid I%) weights * 1.0 VDW > $enerR_$i ELEC $enerR_$i end > %CSTRAN-ERR: NDSMAX (CNST.FCM) exceeded --> recompile program > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > BOMLEV= 0 reached. Program execution will be terminated. > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Subroutine DIE called . Terminating > > The same input script has worked before although I haven't touched it > in a while and it may be that I previously always used it with > custom-compiled versions of xplor. So should I ask for the xplor > sources or are there already pre-compiled versions with more relaxed > settings? The two input molecules are not actually very big but the > script (by M. Nilges) simulates several copies of each system in > parallel. > Unfortunately, this parameter (NDSMAX) is still fixed in the current version of Xplor-NIH- this will be fixed in the next release (there will be no maximum value). I should have this fix in two weeks or so. Otherwise, you will need to recompile, increasing the parameter... best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGuLsEPK2zrJwS/lYRAm8fAKCF09qEqiBPPX5ubnalHj3k28SVkgCZAYvX wxXz9LLGdkIdrw/ueZCMC68= =+obr -----END PGP SIGNATURE-----
