Dear all,
I have a certain confusion concerning the output of a RXSGLD run. Specifically, the potential energy as reported in the output file and in the REMD log does not seem to match the one computed by
sander. As an example, this is an excerpt from the output file. Note that the potential energy of the two replicas that are successfully exchanged are both positive and in the order of 13200 kcal/mol,
whereas the one reported by sander immediately below is negative and about -2100 kcal/mol.
| Exch 35000 RREMD= 0
| Replica Temp= 295.15 Indx= 22 Rep#= 1 EPot= 13256.93
| RepId 20 CrdIdx= 0
| Partner Temp= 295.15 Indx= 21 Rep#= 20 EPot= 13206.64
| Metrop 0.591417E+00 delta= 0.525235E+00 o_scaling= 1.00
| Rand= 0.235054E+00 MyScaling= 1.00 Success= T
| RE_POSITION Moving by 0.514651 -0.334369 0.551186
NSTEP = 17500000 TIME(PS) = 35000.000 TEMP(K) = 288.59 PRESS = 0.0
Etot = -1001.6262 EKtot = 1155.2881 EPtot = -2156.9142
BOND = 323.2720 ANGLE = 793.0536 DIHED = 1321.6982
1-4 NB = 333.3253 1-4 EEL = 4822.8761 VDWAALS = -384.7094
EELEC = -6859.6978 EGB = -2506.7322 RESTRAINT = 0.0000
SGLF = 0.0000 403.00 17.8944 13.1056 1.0000 5497.1287 -205.3154
SGHF = 0.0000 0.4015 277.2556 282.0444 1.0000 -7654.0430 0.0000
TEMP0= 295.1 SGFT= **** TEMPSG= 403.0 STAGE= 21 REPNUM= 1 EXCHANGE= 35000
------------------------------------------------------------------------------
Notably, the "higher" potential energies match those in the REMD log file, which I'm not copypasting here to avoid clutter.
So, my question is: is this expected, due to the run being a RXSGLD rather than a "classic" T-REMD, or is this a bug?
If it matters, I am using SGLDg (isgld=3), not SGLD (isgld=1).
Cheers,
Charo
--
Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
UK
https://charodelgenio.weebly.com
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Received on Fri Jan 29 2021 - 08:30:02 PST
