When I follow the excellent tutorial (Example 2, a more complicated
protein example), the sander run for constant P fails. It seems that
ntb=2 and ntp=2 are mutually incompatible:
NTP ( 2) must NOT be 2.
Non-isotropic scaling is currently NOT supported.
Use NTP of 0 or 1
*** input error(s)
Is this really true, or have I made a mistake? Can anyone suggest a nice
workaround? Can I get away with isotropic scaling if I make a cubic water
box?
Here is the input file:
Constant pressure simulation
&cntrl
imin=0,
nmropt=1,
ntx=7, irest=1,
scee=1.2, cut=9.0,
ntt=1, tempi=300.0, temp0=300.0,
ntb=2, ntp=2,
ntc=2, tol=0.000001,
ntpr=100, ntwr=99999,
ntcm=1, nscm=1000, ndfmin=-3,
ntr=1,
nstlim=20000,
&end
&wt type='REST', istep1=0, istep2=1000, value1=1.0, value2=1.0, &end
&wt type='END', &end
LISTOUT=POUT
DISANG=RST
Group input for restrained atoms
5.0
RES 1 99
END
END
Thanks, Elizabeth White
Received on Wed Jun 20 2001 - 16:00:00 PDT
