AMBER Archive (2004)

Subject: Re: AMBER: NTT=4

From: Joachim Reichelt (Reichelt_at_gbf.de)
Date: Tue May 18 2004 - 12:01:50 CDT

David A. Case schrieb am 05/18/2004 04:57 PM:

>On Tue, May 18, 2004, Joachim Reichelt wrote:
>
>
>
>>I think of having both active as in NTT=1 and NTT=4
>>
>>
>
>You would have to modify the code to do this...should not be hard.
>
>
I just looked into runmd.f (AMBER 7)
    335 IF (NTT.EQ.1) DTTP = DT/TAUTP
    458 IF (NTT.NE.0) DTTP = DT / TAUTP
    550 IF(NTT.ne.0) then
    625 if (NTT.ne.0) EKGP = EOLD3
    761 IF (NTT.NE.0) DTTP = DT/TAUTP
    793 c when outside of DTEMP range of target (when ntt=4)
    797 if( ntt.eq.4 .and. (ABS(EKIN0-EKGP).GT.DTMP0)) resetvelo =
.true.
    823 * NSHAK,NTU,TEMP0*FACTT,IG,NSOLUT,NTT,IH(M10),
    836 else IF (NTT.EQ.1) THEN
    839 C Constant Temperature; Berendsen Algorithm (NTT=1):
   1394 if (NTT.ne.0 .and. onstep) then
   1401 if (NTT.ne.0 .and. onstep) then
   1703 if( ntt.eq.0 .and. nvalid.gt.1 ) then
   1753 570 FORMAT(' ERROR: NTT=',I5,'; Unrecognized Option.')

In line 797 I can change to ntt .ge. 7
or whould it be better ti change 335 to look like 458?
couse all other check for ntt .ne. 0!
but a grep gives me:

dynlib.f: if(ntt.eq.5) then
dynlib.f: if(ntt.eq.5) then
dynlib.f: if (ntt .eq. 5)
dynlib.f: if (ntt .eq. 5)

I thought of using 5 for "use 1 AND 4"

>...regards...dac
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