Hello.
Like mentioned in the manual p.53 , the Generalized Born models are only
available for non-periodic calculations, i.e. where ntb = 0.
Regards,
Felix Rausch
-----Original Message-----
From: amber-bounces.ambermd.org on behalf of balaji nagarajan
Sent: Thu 4/2/2009 12:29 PM
To: amber forumnew
Cc:
Subject: [AMBER] problem in input
dear Amber !
I am doing targeted molecular dynamics ,
with explicit solvent , I have used the following script as input
&cntrl
imin = 0,
irest = 1 ,
ntb =2,
pres0 = 1.0,
ntp = 1,
ntxo = 1,
ntx =7,
tempi =300.0,
ntc=3,
ntr =0,
ntf = 2,
igb = 1,
nscm = 100,
ntwr = 100
ntpr = 100,
ntwx = 100,
ntwv =100,
ntwe = 100,
nsnb = 20,
offset = 0.13,
ntt = 3,
gamma_ln = 3.0,
temp0 = 300.0
nstlim = 2000000,
dt = 0.001,
cut = 12.0,
itgtmd=1,
tgtrmsd =0 ,
tgtmdfrc =0.01,
tgtfitmask= ":1- 76"
tgtrmsmask= ":1- 76"
when i run this it gives the error as follows !
(NTB /= 0 && NTP /= 0) but IFBOX == 0
This combination is not supported
BOX is too small: 0.000 0.000 0.000
igb>0 is only compatible with ntb=0
*** input error(s)
could any one suggest me where i have done mistake
thank you in advance
balaji
UOM
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Received on Fri Apr 03 2009 - 01:13:53 PDT
