Holger,
I'm not sure if you checked this yet, but what is the value of irest
you are using? This will change the behavior of how the temperatures
are chosen. From the Amber10 manual:
"The value for irest no longer needs to be 1. An irest value of 1 will
cause the replica temperatures to
be read from the restart files - otherwise the replica temperatures
will be read from the input files."
If your irest is 0 it will assign the temperature you specified in the
mdin file to that replica.
-Dan
On Thu, Sep 11, 2008 at 11:59 AM, David A. Case
<case.biomaps.rutgers.edu> wrote:
> On Wed, Sep 10, 2008, Holger Gohlke wrote:
>>
>> I sent the email below yesterday, but I am not sure whether it went
>> through on the amber-developers reflector. If I am right, the problem that
>> we found is severe, because restarting a REMD run would mean to take the
>> wrong coordinates for the respective temperature. I attached a patch and I
>> would be happy if you can have a look here.
>
> I'll forward this to the developers' list, since it doesnt' seem to be
> on the archives.
>
>>
>> Finally, may I ask to get CVS access again to the amber tree? Currently,
>> we are correcting some overdue issues related to mm_pbsa, and we would
>> like to carry over the changes to amber11.
>
> I'll look into this and get back to you.
>
> ...dave
>
>>
>> ------------------------ Ursprüngliche Nachricht -------------------------
>> Betreff: input coords for REMD in Amber9
>> Von: "Holger Gohlke" <gohlke.pharmazie.uni-kiel.de>
>> Datum: Di, 9.09.2008, 15:55
>> An: amber-developers.scripps.edu
>> --------------------------------------------------------------------------
>>
>> Dear all,
>>
>> I think we ran across a problem when restarting a REMD run in Amber 9
>> using REPCRD=0. In this case, the wrong input coordinates for the
>> anticipated temperature are read. This is shown in the REMD debug
>> information below.
>>
>> I attach a patch file that should correct this, but I would be happy if
>> somebody can confirm this.
>>
>> Best regards
>>
>> Holger
>>
>> >>>>>
>> calling sander to get initial energy
>>
>> in runmd, myeptot is -3660.81356490524
>> in runmd, mytargettemp is 300.000000000000
>>
>> back from first sander call
>> MyEptot is -3660.81356490524
>> MAIN LOOP, currx is 1
>> calling subrem on exchange # 1
>> gathering temperature/energy data
>> doing myindex lookup
>> mytargettemp is 300.000000000000
>> temptable
>> 300.000000000000 305.811500000000 311.735300000000
>> 317.773400000000 323.928100000000 330.201600000000
>> 336.596300000000 343.114400000000 349.758400000000
>> 356.530600000000 363.433600000000 370.469900000000
>> 377.642000000000 384.952600000000 392.404400000000
>> 400.000000000000
>> my index in sorted T list: 1
>> my replica # is 9
>> l_index and r_index are 16 2
>> l_temp0 and r_temp0 are 400.000000000000 305.811500000000
>> l_repnum and r_repnum are 16 2
>> jumpright is T
>> partner index 16
>> partner repnum 16
>> myeptot and o_eptot are -3660.81356490524 -2841.08902648973
>> mytemp and o_temp are 300.000000000000 400.000000000000
>> NOT controlling exchange
>> done with exchange swap
>> exchange is F
>> newtargettemp is 300.000000000000
>> leaving subrem
>> called mdfil to change file names
>> here is my post-exchange file info
>> mdin:
>> md_nvt_prod_impl_re_940.in.000
>>
>> mdout:
>> md_nvt_prod_impl_re_940.out.000
>>
>> mdcrd:
>> md_nvt_prod_impl_re_940.mdcrd.000
>>
>> mdinfo:
>> mdinfo
>>
>> inpcrd:
>> md_nvt_prod_impl_re_939.restrt.000
>> ^^^^^
>> !!! This should be 008 instead of 000, because at the end of run 939,
>> !!! it was replica 9 that had a target temperature of 300K.
>>
>> restrt:
>> md_nvt_prod_impl_re_940.restrt.008
>>
>> calling sander for MD run
>> >>>>>
>>
>>
>> --
>> ++++++++++++++++++++++++++++++++++++++++++++++++++
>> Dr. Holger Gohlke
>
--
Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
(301) 975-8741
Received on Fri Sep 12 2008 - 03:07:14 PDT
