------------------------------------------------------- Amber 6 SANDER Scripps/UCSF 1999 ------------------------------------------------------- | Tue Mar 29 10:01:00 2005 [-O]verwriting output File Assignments: |MDIN : min.in |MDOUT: min.out |INPCR: stbtcap.crd |PARM : stbtcap.top |RESTR: min.rst |REFC : refc |MDVEL: mdvel |MDEN : mden |MDCRD: mdcrd |MDINF: mdinfo Here is the input file: &cntrl imin=1, maxcyc=100, ntpr=20, scee=1.2, nsnb=999999, ntmin=2, &end ------------------------------------------------------------------------------- 1. RESOURCE USE: getting box info from bottom of parm getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info not found in inpcrd EWALD SPECIFIC INPUT: | Using the SGI specific (ZFFT3D) Fast Fourier Transform ------------------------------------------------- NO EWALD INPUT FOUND: USING DEFAULTS ------------------------------------------------- Largest sphere to fit in unit cell has radius = 1.026 Ewald PARAMETER RANGE CHECKING: parameter skinnb+cutoffnb: (nonbond list cut) has value 0.90000E+01 This is outside the legal range Lower limit: 0.00000E+00 Upper limit: 0.10261E+01 Check ew_legal.h