mirror of
https://github.com/Electrostatics/apbs-pdb2pqr.git
synced 2026-06-04 14:49:37 +08:00
20 lines
421 B
Plaintext
20 lines
421 B
Plaintext
Example of APBS implicit solvent dynamics
|
|
&cntrl
|
|
ntx=1, irest=0, imin=0,
|
|
ntpr=10, ntwx=500, nscm=100, ntwr=5000,
|
|
dt=0.001, nstlim=50,
|
|
temp0=300, tempi=0, ntt=1, tautp=0.1,
|
|
igb=6, cut=12.0, ntb=0,
|
|
ntc=2, ntf=2, tol=0.000001
|
|
/
|
|
&apbs
|
|
apbs_print=0,
|
|
dime = 33, 33, 33,
|
|
cglen = 10.0, 10.0, 10.0,
|
|
fglen = 9.0, 9.0, 9.0,
|
|
nion=2,
|
|
ionq = 1.0, -1.0,
|
|
ionc = 0.15, 0.15,
|
|
ionrr = 2.0, 2.0,
|
|
&end
|