------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/13/2007 at 19:10:12 [-O]verwriting output File Assignments: | MDIN: ./NSER.min1 | MDOUT: ./NSER.outm1 |INPCRD: ./NSER.xyz | PARM: NSER.tpp |RESTRT: ./NSER.rst1 | REFC: ./NSER.xyz | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: ./NSER.mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Minimization &cntrl imin=1, ntr=0, cut=6, ntpr=100, scee=1.2, drms=0.0001, maxcyc= 3000, ntmin=1, ncyc=1000, nsnb=25, dielc = 4.0, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 1.511 PARAMETER RANGE CHECKING: parameter nfft1: (grid size) has value 4 This is outside the legal range Lower limit: 6 Upper limit: 2048 The limits may be adjustable; search in the .h files