Hi everybody,
I have a problem performing a TI calcu= lation based on [1]TUTORIAL A9:
Thermodynamic I= ntegration using soft core potentials
I have the steps 1 and 3 running but problems running step 2 involving t= he
softcore potentials.
As I read from the manual, I have to switch off SHAKE in certain regions= .
My input file is as follows:
density equilibration &nb= sp; = &nb sp; &n= bsp;&cntrl &= nbsp; &nbs= p; & nbsp; &nbs= p; &= nbsp;
&nb= sp; imin = 0, ntx = 1, irest = 0,= &nb sp; = &nb= sp;
ntpr= = 2500, ntwr = 10000, ntwx = 0,&= nbsp; &nbs p; &= nbsp; &nbs= p;
ntf = 1, ntc = = 2, &nb= sp; &nb= sp; ntb = 1, cu= t = 9.0, = ; &n bsp; = ; &n= bsp;
nstlim = = 25000, dt = 0.002, &nb= sp; &nb= sp; temp0 = 300.0, &nb= sp; ntt = 3, gamma_ln = 5, &nb sp; = &nb= sp;
= ; ntp = 0, &nb= sp; = &nb sp; = &nb= sp;
icfe = 1, = ; clambda = 0.1, &nb= sp; &nb= sp; tempi = 0.1, = ; temp0 = 300.0, &nb= sp; &nb= sp; nmropt = 1, = &nb= sp; = &nb sp; &n= bsp;/ &nbs= p; &= nbsp; &nbs p; &= nbsp; &nbs= p; &= nbsp;
&wt &n= bsp; = ; &n= bsp; ; &n= bsp; = ;
TYPE='TEMP0', &nb= sp; = &nb= sp; &nb= sp;
iste= p1 = 0, istep2 = 10000, = &nb sp; = &nb= sp;
value1 = 0.1, &= nbsp; value2 = 300.0, / &n= bsp; ; &n= bsp; = ;
&wt TYPE='END' / &nb= sp; = &nb sp; = &nb= sp;
ifsc=1 &n= bsp; = ; &n= bsp; ; &n= bsp; = ;
crgmask='.1205-1216,2775-2786', &nb= sp; = &nb sp; scmask='.1205-1216,2775= -2786', &n= bsp; ; &n= bsp;
nos= hakemask='.1205-1216,2775-2786', = ; &n bsp; = ;
&en= d &n= bsp;
I get the error message:
SHAKE lists are not compatible in the two groups!
My question: Under which criterium do I have to choose the atoms to swit= ch
off SHAKE (using noshakemask)?
I have chosen the atoms involved in transformation, but that doesn't wor= k.
Thanks for your help!
Best regards,
Oliver
3D""
Preisknaller:= WEB.DE DSL Flatrate für nur 16,99 Euro/mtl.!
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References
1. 3D"
http://amberm=/
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Received on Tue Jan 05 2010 - 06:00:24 PST
