Dear all,
I'm trying to setup an ABMD simulation of my system using two
reaction coordinates. While the DISTANCE cv works fine, I'm experiencing
a weird problem with the N_OF_BONDS cv. pmemd returns this error:
** NFE-Error ** : number of elements in cv_i array must be positive!
As you can see my array is populated...
This is my input file:
&cntrl
imin = 0,
irest = 1,
ntx = 7,
infe = 1,
ntb = 2, pres0 = 1.0, ntp =1 , taup= 2.0
cut = 8.0, iwrap = 1,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 25000000, dt = 0.002
ntpr = 1000, ntwx = 1000, ntwr = 1000, ioutfm = 1
/
&abmd
mode = 'FLOODING'
timescale = 1.0,
monitor_file = 'abmd_monitor_1.dat',
monitor_freq = 100, ! 10 ps
umbrella_file = 'bias_1.nc',
cv_file = 'cv_test.in'
/
My colvar file is as follows:
&colvar
cv_type = 'N_OF_BONDS',
cv_r = 2.50,
cv_i = 17, 977, 49, 1009, 114, 1071, 146, 1103, 178, 1135, 210,
1167, 275, 1229, 307, 1261
cv_min = 0.0,
cv_max = 12.0,
resolution = 0.2
/
Thanks for your help
F.I.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Nov 03 2019 - 07:00:04 PST
